(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-oxopentanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(5S,8R)-1-amino-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide

C110H186N20O24S — CID 160559012

About (3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-oxopentanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(5S,8R)-1-amino-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide

(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-oxopentanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(5S,8R)-1-amino-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide (PubChem CID 160559012) has the molecular formula C110H186N20O24S and a molecular weight of 2204.88 g/mol. Its IUPAC name is (3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-oxopentanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(5S,8R)-1-amino-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide.

Molecular Properties

• Compound Name: (3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-oxopentanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(5S,8R)-1-amino-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide
• PubChem CID: 160559012
• Molecular Formula: C110H186N20O24S
• Molecular Weight: 2204.88 g/mol
• Exact Mass: 2203.37
• IUPAC Name: (3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-oxopentanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(5S,8R)-1-amino-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide
• SMILES: CC(C)C[C@H](NC(=O)C(CCCN=C(N)N)CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(=O)CNC(=O)[C@@H](C)CO)[C@@H](C)O)C(N)=O.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CC
• InChI: InChI=1S/C66H115N11O11S.C44H71N9O13/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-28-61(84)74-56(35-39-89-5)65(88)73-45-52(79)42-50(41-47-29-31-51(78)32-30-47)64(87)77-55(33-34-60(69)83)58(81)43-48(25-20-22-36-67)62(85)76-54(26-21-23-37-68)59(82)44-49(40-46(3)4)63(86)75-53(57(80)7-2)27-24-38-72-66(70)71;1-24(2)16-35(39(46)62)53-42(65)29(9-7-15-49-44(47)48)19-36(58)33(17-27-10-12-30(56)13-11-27)51-41(64)28(8-5-6-14-45)18-37(59)34(21-38(60)61)52-43(66)32(26(4)55)20-31(57)22-50-40(63)25(3)23-54/h29-32,46,48-50,53-56,78H,6-28,33-45,67-68H2,1-5H3,(H2,69,83)(H,73,88)(H,74,84)(H,75,86)(H,76,85)(H,77,87)(H4,70,71,72);10-13,24-26,28-29,32-35,54-56H,5-9,14-23,45H2,1-4H3,(H2,46,62)(H,50,63)(H,51,64)(H,52,66)(H,53,65)(H,60,61)(H4,47,48,49)/t48-,49-,50-,53+,54+,55+,56+;25-,26+,28+,29?,32-,33-,34-,35-/m10/s1
• InChIKey: QZBHPXSHTGFYKA-LFDTUWADSA-N
• XLogP: 4.98
• TPSA: 792.65 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 29
• Rotatable Bonds: 90
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2204.88
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-oxopentanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(5S,8R)-1-amino-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide?

The IUPAC name of (3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-oxopentanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(5S,8R)-1-amino-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide (CID 160559012) is (3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-oxopentanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(5S,8R)-1-amino-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide.

What is the SMILES notation for (3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-oxopentanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(5S,8R)-1-amino-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide?

The canonical SMILES for (3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-oxopentanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(5S,8R)-1-amino-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide is CC(C)C[C@H](NC(=O)C(CCCN=C(N)N)CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(=O)CNC(=O)[C@@H](C)CO)[C@@H](C)O)C(N)=O.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CC.

What is the InChIKey of (3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-oxopentanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(5S,8R)-1-amino-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide?

The InChIKey is QZBHPXSHTGFYKA-LFDTUWADSA-N. The full InChI is InChI=1S/C66H115N11O11S.C44H71N9O13/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-28-61(84)74-56(35-39-89-5)65(88)73-45-52(79)42-50(41-47-29-31-51(78)32-30-47)64(87)77-55(33-34-60(69)83)58(81)43-48(25-20-22-36-67)62(85)76-54(26-21-23-37-68)59(82)44-49(40-46(3)4)63(86)75-53(57(80)7-2)27-24-38-72-66(70)71;1-24(2)16-35(39(46)62)53-42(65)29(9-7-15-49-44(47)48)19-36(58)33(17-27-10-12-30(56)13-11-27)51-41(64)28(8-5-6-14-45)18-37(59)34(21-38(60)61)52-43(66)32(26(4)55)20-31(57)22-50-40(63)25(3)23-54/h29-32,46,48-50,53-56,78H,6-28,33-45,67-68H2,1-5H3,(H2,69,83)(H,73,88)(H,74,84)(H,75,86)(H,76,85)(H,77,87)(H4,70,71,72);10-13,24-26,28-29,32-35,54-56H,5-9,14-23,45H2,1-4H3,(H2,46,62)(H,50,63)(H,51,64)(H,52,66)(H,53,65)(H,60,61)(H4,47,48,49)/t48-,49-,50-,53+,54+,55+,56+;25-,26+,28+,29?,32-,33-,34-,35-/m10/s1.

What are the key properties of (3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-oxopentanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(5S,8R)-1-amino-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide?

(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-oxopentanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(5S,8R)-1-amino-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide has a molecular weight of 2204.88 g/mol, XLogP of 4.98, 90 rotatable bonds, 23 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-oxopentanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(5S,8R)-1-amino-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide is sourced from PubChem (CID 160559012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).