N-[(2S,5R)-6-[[(2S,5R)-5-[[(2S,5S,6R)-5-acetyl-6-hydroxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-hydroxy-3-oxooctan-2-yl]amino]-1-hydroxy-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]hexadecanamide;(3S,6R)-7-[[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]amino]-6-benzyl-3-methyl-4,7-dioxoheptanoic acid;(3S,6S)-3-[[(2S,5R)-9-amino-5-[[(4S,7R)-11-amino-7-[[(2S,5R)-5-carbamoyl-8-(diaminomethylideneamino)-3-oxooctan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-6-[[(2R,5S)-2,7-dimethyl-5-(methylamino)-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid;N-[(2S)-1-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-[[(2S,5R)-7-methyl-5-(methylcarbamoyl)-3-oxooctan-2-yl]carbamoyl]-4-oxononan-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide

C212H345N39O38 — CID 159078563

About N-[(2S,5R)-6-[[(2S,5R)-5-[[(2S,5S,6R)-5-acetyl-6-hydroxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-hydroxy-3-oxooctan-2-yl]amino]-1-hydroxy-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]hexadecanamide;(3S,6R)-7-[[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]amino]-6-benzyl-3-methyl-4,7-dioxoheptanoic acid;(3S,6S)-3-[[(2S,5R)-9-amino-5-[[(4S,7R)-11-amino-7-[[(2S,5R)-5-carbamoyl-8-(diaminomethylideneamino)-3-oxooctan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-6-[[(2R,5S)-2,7-dimethyl-5-(methylamino)-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid;N-[(2S)-1-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-[[(2S,5R)-7-methyl-5-(methylcarbamoyl)-3-oxooctan-2-yl]carbamoyl]-4-oxononan-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide

N-[(2S,5R)-6-[[(2S,5R)-5-[[(2S,5S,6R)-5-acetyl-6-hydroxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-hydroxy-3-oxooctan-2-yl]amino]-1-hydroxy-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]hexadecanamide;(3S,6R)-7-[[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]amino]-6-benzyl-3-methyl-4,7-dioxoheptanoic acid;(3S,6S)-3-[[(2S,5R)-9-amino-5-[[(4S,7R)-11-amino-7-[[(2S,5R)-5-carbamoyl-8-(diaminomethylideneamino)-3-oxooctan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-6-[[(2R,5S)-2,7-dimethyl-5-(methylamino)-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid;N-[(2S)-1-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-[[(2S,5R)-7-methyl-5-(methylcarbamoyl)-3-oxooctan-2-yl]carbamoyl]-4-oxononan-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide (PubChem CID 159078563) has the molecular formula C212H345N39O38 and a molecular weight of 4048.33 g/mol. Its IUPAC name is N-[(2S,5R)-6-[[(2S,5R)-5-[[(2S,5S,6R)-5-acetyl-6-hydroxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-hydroxy-3-oxooctan-2-yl]amino]-1-hydroxy-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]hexadecanamide;(3S,6R)-7-[[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]amino]-6-benzyl-3-methyl-4,7-dioxoheptanoic acid;(3S,6S)-3-[[(2S,5R)-9-amino-5-[[(4S,7R)-11-amino-7-[[(2S,5R)-5-carbamoyl-8-(diaminomethylideneamino)-3-oxooctan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-6-[[(2R,5S)-2,7-dimethyl-5-(methylamino)-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid;N-[(2S)-1-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-[[(2S,5R)-7-methyl-5-(methylcarbamoyl)-3-oxooctan-2-yl]carbamoyl]-4-oxononan-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(2S,5R)-6-[[(2S,5R)-5-[[(2S,5S,6R)-5-acetyl-6-hydroxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-hydroxy-3-oxooctan-2-yl]amino]-1-hydroxy-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]hexadecanamide;(3S,6R)-7-[[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]amino]-6-benzyl-3-methyl-4,7-dioxoheptanoic acid;(3S,6S)-3-[[(2S,5R)-9-amino-5-[[(4S,7R)-11-amino-7-[[(2S,5R)-5-carbamoyl-8-(diaminomethylideneamino)-3-oxooctan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-6-[[(2R,5S)-2,7-dimethyl-5-(methylamino)-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid;N-[(2S)-1-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-[[(2S,5R)-7-methyl-5-(methylcarbamoyl)-3-oxooctan-2-yl]carbamoyl]-4-oxononan-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide
• PubChem CID: 159078563
• Molecular Formula: C212H345N39O38
• Molecular Weight: 4048.33 g/mol
• Exact Mass: 4045.63
• IUPAC Name: N-[(2S,5R)-6-[[(2S,5R)-5-[[(2S,5S,6R)-5-acetyl-6-hydroxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-hydroxy-3-oxooctan-2-yl]amino]-1-hydroxy-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]hexadecanamide;(3S,6R)-7-[[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]amino]-6-benzyl-3-methyl-4,7-dioxoheptanoic acid;(3S,6S)-3-[[(2S,5R)-9-amino-5-[[(4S,7R)-11-amino-7-[[(2S,5R)-5-carbamoyl-8-(diaminomethylideneamino)-3-oxooctan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-6-[[(2R,5S)-2,7-dimethyl-5-(methylamino)-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid;N-[(2S)-1-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-[[(2S,5R)-7-methyl-5-(methylcarbamoyl)-3-oxooctan-2-yl]carbamoyl]-4-oxononan-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)CC(CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@H](C(C)=O)[C@@H](C)O.CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)CC(CC(C)C)C(=O)N[C@@H](C)C(=O)C[C@@H](CC(C)C)C(=O)NC)[C@@H](C)O.CN[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)C[C@@H](CCCN=C(N)N)C(N)=O.C[C@H](CC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)[C@@H](C)CC(=O)O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C61H104N14O12.C58H86N8O10.C49H81N5O7.C44H74N12O9/c1-36(2)27-46(69-7)50(77)29-38(5)56(84)74-47(28-37(3)4)53(80)34-44(35-54(81)82)59(87)75-48(30-40-17-9-8-10-18-40)52(79)33-43(20-12-14-24-63)58(86)73-45(22-16-26-71-61(67)68)51(78)32-42(19-11-13-23-62)57(85)72-39(6)49(76)31-41(55(64)83)21-15-25-70-60(65)66;1-4-5-6-7-8-9-10-11-12-13-14-15-16-27-55(74)64-50(36-67)53(72)32-41(29-42-34-62-47-25-19-17-23-44(42)47)57(76)66-51(37-68)52(71)31-40(22-21-28-61-58(59)60)56(75)65-49(54(73)33-46(38(2)69)39(3)70)30-43-35-63-48-26-20-18-24-45(43)48;1-9-10-11-12-13-14-15-16-17-18-19-20-21-26-45(58)53-42(29-39-32-51-41-25-23-22-24-40(39)41)49(61)54-46(36(7)55)44(57)31-38(28-34(4)5)48(60)52-35(6)43(56)30-37(27-33(2)3)47(59)50-8;1-27(23-38(60)61)35(57)26-31(24-29-12-4-3-5-13-29)42(65)55-33(16-7-9-19-46)37(59)25-30(14-10-20-52-43(48)49)41(64)54-32(15-6-8-18-45)36(58)22-28(2)40(63)56-34(39(47)62)17-11-21-53-44(50)51/h8-10,17-18,36-39,41-48,69H,11-16,19-35,62-63H2,1-7H3,(H2,64,83)(H,72,85)(H,73,86)(H,74,84)(H,75,87)(H,81,82)(H4,65,66,70)(H4,67,68,71);17-20,23-26,34-35,38,40-41,46,49-51,62-63,67-69H,4-16,21-22,27-33,36-37H2,1-3H3,(H,64,74)(H,65,75)(H,66,76)(H4,59,60,61);22-25,32-38,42,46,51,55H,9-21,26-31H2,1-8H3,(H,50,59)(H,52,60)(H,53,58)(H,54,61);3-5,12-13,27-28,30-34H,6-11,14-26,45-46H2,1-2H3,(H2,47,62)(H,54,64)(H,55,65)(H,56,63)(H,60,61)(H4,48,49,52)(H4,50,51,53)/t38-,39+,41-,42-,43-,44+,45+,46+,47+,48+;38-,40?,41-,46+,49+,50+,51+;35-,36+,37+,38?,42-,46-;27-,28+,30+,31+,32-,33-,34-/m1100/s1
• InChIKey: KAOHRBBUSCDGFG-JEXRHQCVSA-N
• XLogP: 14.62
• TPSA: 1373.56 Ų
• H-Bond Donors: 40
• H-Bond Acceptors: 46
• Rotatable Bonds: 158
• Heavy Atoms: 289
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4048.33
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	40
H-Bond Acceptors ≤ 10	46

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R)-6-[[(2S,5R)-5-[[(2S,5S,6R)-5-acetyl-6-hydroxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-hydroxy-3-oxooctan-2-yl]amino]-1-hydroxy-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]hexadecanamide;(3S,6R)-7-[[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]amino]-6-benzyl-3-methyl-4,7-dioxoheptanoic acid;(3S,6S)-3-[[(2S,5R)-9-amino-5-[[(4S,7R)-11-amino-7-[[(2S,5R)-5-carbamoyl-8-(diaminomethylideneamino)-3-oxooctan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-6-[[(2R,5S)-2,7-dimethyl-5-(methylamino)-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid;N-[(2S)-1-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-[[(2S,5R)-7-methyl-5-(methylcarbamoyl)-3-oxooctan-2-yl]carbamoyl]-4-oxononan-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide?

The IUPAC name of N-[(2S,5R)-6-[[(2S,5R)-5-[[(2S,5S,6R)-5-acetyl-6-hydroxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-hydroxy-3-oxooctan-2-yl]amino]-1-hydroxy-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]hexadecanamide;(3S,6R)-7-[[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]amino]-6-benzyl-3-methyl-4,7-dioxoheptanoic acid;(3S,6S)-3-[[(2S,5R)-9-amino-5-[[(4S,7R)-11-amino-7-[[(2S,5R)-5-carbamoyl-8-(diaminomethylideneamino)-3-oxooctan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-6-[[(2R,5S)-2,7-dimethyl-5-(methylamino)-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid;N-[(2S)-1-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-[[(2S,5R)-7-methyl-5-(methylcarbamoyl)-3-oxooctan-2-yl]carbamoyl]-4-oxononan-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide (CID 159078563) is N-[(2S,5R)-6-[[(2S,5R)-5-[[(2S,5S,6R)-5-acetyl-6-hydroxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-hydroxy-3-oxooctan-2-yl]amino]-1-hydroxy-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]hexadecanamide;(3S,6R)-7-[[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]amino]-6-benzyl-3-methyl-4,7-dioxoheptanoic acid;(3S,6S)-3-[[(2S,5R)-9-amino-5-[[(4S,7R)-11-amino-7-[[(2S,5R)-5-carbamoyl-8-(diaminomethylideneamino)-3-oxooctan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-6-[[(2R,5S)-2,7-dimethyl-5-(methylamino)-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid;N-[(2S)-1-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-[[(2S,5R)-7-methyl-5-(methylcarbamoyl)-3-oxooctan-2-yl]carbamoyl]-4-oxononan-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide.

What is the SMILES notation for N-[(2S,5R)-6-[[(2S,5R)-5-[[(2S,5S,6R)-5-acetyl-6-hydroxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-hydroxy-3-oxooctan-2-yl]amino]-1-hydroxy-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]hexadecanamide;(3S,6R)-7-[[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]amino]-6-benzyl-3-methyl-4,7-dioxoheptanoic acid;(3S,6S)-3-[[(2S,5R)-9-amino-5-[[(4S,7R)-11-amino-7-[[(2S,5R)-5-carbamoyl-8-(diaminomethylideneamino)-3-oxooctan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-6-[[(2R,5S)-2,7-dimethyl-5-(methylamino)-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid;N-[(2S)-1-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-[[(2S,5R)-7-methyl-5-(methylcarbamoyl)-3-oxooctan-2-yl]carbamoyl]-4-oxononan-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide?

The canonical SMILES for N-[(2S,5R)-6-[[(2S,5R)-5-[[(2S,5S,6R)-5-acetyl-6-hydroxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-hydroxy-3-oxooctan-2-yl]amino]-1-hydroxy-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]hexadecanamide;(3S,6R)-7-[[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]amino]-6-benzyl-3-methyl-4,7-dioxoheptanoic acid;(3S,6S)-3-[[(2S,5R)-9-amino-5-[[(4S,7R)-11-amino-7-[[(2S,5R)-5-carbamoyl-8-(diaminomethylideneamino)-3-oxooctan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-6-[[(2R,5S)-2,7-dimethyl-5-(methylamino)-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid;N-[(2S)-1-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-[[(2S,5R)-7-methyl-5-(methylcarbamoyl)-3-oxooctan-2-yl]carbamoyl]-4-oxononan-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)CC(CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@H](C(C)=O)[C@@H](C)O.CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)CC(CC(C)C)C(=O)N[C@@H](C)C(=O)C[C@@H](CC(C)C)C(=O)NC)[C@@H](C)O.CN[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)C[C@@H](CCCN=C(N)N)C(N)=O.C[C@H](CC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)[C@@H](C)CC(=O)O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.

What is the InChIKey of N-[(2S,5R)-6-[[(2S,5R)-5-[[(2S,5S,6R)-5-acetyl-6-hydroxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-hydroxy-3-oxooctan-2-yl]amino]-1-hydroxy-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]hexadecanamide;(3S,6R)-7-[[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]amino]-6-benzyl-3-methyl-4,7-dioxoheptanoic acid;(3S,6S)-3-[[(2S,5R)-9-amino-5-[[(4S,7R)-11-amino-7-[[(2S,5R)-5-carbamoyl-8-(diaminomethylideneamino)-3-oxooctan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-6-[[(2R,5S)-2,7-dimethyl-5-(methylamino)-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid;N-[(2S)-1-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-[[(2S,5R)-7-methyl-5-(methylcarbamoyl)-3-oxooctan-2-yl]carbamoyl]-4-oxononan-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide?

The InChIKey is KAOHRBBUSCDGFG-JEXRHQCVSA-N. The full InChI is InChI=1S/C61H104N14O12.C58H86N8O10.C49H81N5O7.C44H74N12O9/c1-36(2)27-46(69-7)50(77)29-38(5)56(84)74-47(28-37(3)4)53(80)34-44(35-54(81)82)59(87)75-48(30-40-17-9-8-10-18-40)52(79)33-43(20-12-14-24-63)58(86)73-45(22-16-26-71-61(67)68)51(78)32-42(19-11-13-23-62)57(85)72-39(6)49(76)31-41(55(64)83)21-15-25-70-60(65)66;1-4-5-6-7-8-9-10-11-12-13-14-15-16-27-55(74)64-50(36-67)53(72)32-41(29-42-34-62-47-25-19-17-23-44(42)47)57(76)66-51(37-68)52(71)31-40(22-21-28-61-58(59)60)56(75)65-49(54(73)33-46(38(2)69)39(3)70)30-43-35-63-48-26-20-18-24-45(43)48;1-9-10-11-12-13-14-15-16-17-18-19-20-21-26-45(58)53-42(29-39-32-51-41-25-23-22-24-40(39)41)49(61)54-46(36(7)55)44(57)31-38(28-34(4)5)48(60)52-35(6)43(56)30-37(27-33(2)3)47(59)50-8;1-27(23-38(60)61)35(57)26-31(24-29-12-4-3-5-13-29)42(65)55-33(16-7-9-19-46)37(59)25-30(14-10-20-52-43(48)49)41(64)54-32(15-6-8-18-45)36(58)22-28(2)40(63)56-34(39(47)62)17-11-21-53-44(50)51/h8-10,17-18,36-39,41-48,69H,11-16,19-35,62-63H2,1-7H3,(H2,64,83)(H,72,85)(H,73,86)(H,74,84)(H,75,87)(H,81,82)(H4,65,66,70)(H4,67,68,71);17-20,23-26,34-35,38,40-41,46,49-51,62-63,67-69H,4-16,21-22,27-33,36-37H2,1-3H3,(H,64,74)(H,65,75)(H,66,76)(H4,59,60,61);22-25,32-38,42,46,51,55H,9-21,26-31H2,1-8H3,(H,50,59)(H,52,60)(H,53,58)(H,54,61);3-5,12-13,27-28,30-34H,6-11,14-26,45-46H2,1-2H3,(H2,47,62)(H,54,64)(H,55,65)(H,56,63)(H,60,61)(H4,48,49,52)(H4,50,51,53)/t38-,39+,41-,42-,43-,44+,45+,46+,47+,48+;38-,40?,41-,46+,49+,50+,51+;35-,36+,37+,38?,42-,46-;27-,28+,30+,31+,32-,33-,34-/m1100/s1.

What are the key properties of N-[(2S,5R)-6-[[(2S,5R)-5-[[(2S,5S,6R)-5-acetyl-6-hydroxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-hydroxy-3-oxooctan-2-yl]amino]-1-hydroxy-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]hexadecanamide;(3S,6R)-7-[[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]amino]-6-benzyl-3-methyl-4,7-dioxoheptanoic acid;(3S,6S)-3-[[(2S,5R)-9-amino-5-[[(4S,7R)-11-amino-7-[[(2S,5R)-5-carbamoyl-8-(diaminomethylideneamino)-3-oxooctan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-6-[[(2R,5S)-2,7-dimethyl-5-(methylamino)-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid;N-[(2S)-1-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-[[(2S,5R)-7-methyl-5-(methylcarbamoyl)-3-oxooctan-2-yl]carbamoyl]-4-oxononan-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide?

N-[(2S,5R)-6-[[(2S,5R)-5-[[(2S,5S,6R)-5-acetyl-6-hydroxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-hydroxy-3-oxooctan-2-yl]amino]-1-hydroxy-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]hexadecanamide;(3S,6R)-7-[[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]amino]-6-benzyl-3-methyl-4,7-dioxoheptanoic acid;(3S,6S)-3-[[(2S,5R)-9-amino-5-[[(4S,7R)-11-amino-7-[[(2S,5R)-5-carbamoyl-8-(diaminomethylideneamino)-3-oxooctan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-6-[[(2R,5S)-2,7-dimethyl-5-(methylamino)-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid;N-[(2S)-1-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-[[(2S,5R)-7-methyl-5-(methylcarbamoyl)-3-oxooctan-2-yl]carbamoyl]-4-oxononan-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide has a molecular weight of 4048.33 g/mol, XLogP of 14.62, 158 rotatable bonds, 40 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,5R)-6-[[(2S,5R)-5-[[(2S,5S,6R)-5-acetyl-6-hydroxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-hydroxy-3-oxooctan-2-yl]amino]-1-hydroxy-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]hexadecanamide;(3S,6R)-7-[[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]amino]-6-benzyl-3-methyl-4,7-dioxoheptanoic acid;(3S,6S)-3-[[(2S,5R)-9-amino-5-[[(4S,7R)-11-amino-7-[[(2S,5R)-5-carbamoyl-8-(diaminomethylideneamino)-3-oxooctan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-6-[[(2R,5S)-2,7-dimethyl-5-(methylamino)-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid;N-[(2S)-1-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-[[(2S,5R)-7-methyl-5-(methylcarbamoyl)-3-oxooctan-2-yl]carbamoyl]-4-oxononan-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide is sourced from PubChem (CID 159078563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).