(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,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide

C109H184N20O24 — CID 162147529

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,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]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,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide (PubChem CID 162147529) has the molecular formula C109H184N20O24 and a molecular weight of 2158.79 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,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]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,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide
• PubChem CID: 162147529
• Molecular Formula: C109H184N20O24
• Molecular Weight: 2158.79 g/mol
• Exact Mass: 2157.38
• 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,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCC(=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(C)=O.CC[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@H](C(=O)N[C@@H](C)C(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)O
• InChI: InChI=1S/C60H101N13O15.C49H83N7O9/c1-9-38(24-32(2)3)54(84)70-44(16-13-23-68-60(65)66)51(80)30-43(36(8)75)57(87)69-34(6)48(77)29-42(35(7)74)58(88)72-46(31-52(81)82)50(79)27-39(14-10-11-21-61)55(85)71-45(26-37-17-19-41(76)20-18-37)49(78)28-40(15-12-22-67-59(63)64)56(86)73-47(53(62)83)25-33(4)5;1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-46(62)54-35-47(63)53-34-41(59)32-39(31-37-23-25-40(58)26-24-37)49(65)56-43(27-28-45(52)61)44(60)33-38(20-16-18-29-50)48(64)55-42(36(2)57)21-17-19-30-51/h17-20,32-36,38-40,42-47,74-76H,9-16,21-31,61H2,1-8H3,(H2,62,83)(H,69,87)(H,70,84)(H,71,85)(H,72,88)(H,73,86)(H,81,82)(H4,63,64,67)(H4,65,66,68);23-26,38-39,42-43,58H,3-22,27-35,50-51H2,1-2H3,(H2,52,61)(H,53,63)(H,54,62)(H,55,64)(H,56,65)/t34-,35+,36+,38-,39+,40+,42-,43-,44-,45-,46-,47-;38-,39-,42+,43+/m01/s1
• InChIKey: ZKTMUCBAWSBLSI-JJBBJZEXSA-N
• XLogP: 4.64
• TPSA: 792.65 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 28
• Rotatable Bonds: 87
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2158.79
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	28

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,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]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,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide (CID 162147529) 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,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]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,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]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,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide is CCCCCCCCCCCCCCCC(=O)NCC(=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(C)=O.CC[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@H](C(=O)N[C@@H](C)C(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)O.

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,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide?

The InChIKey is ZKTMUCBAWSBLSI-JJBBJZEXSA-N. The full InChI is InChI=1S/C60H101N13O15.C49H83N7O9/c1-9-38(24-32(2)3)54(84)70-44(16-13-23-68-60(65)66)51(80)30-43(36(8)75)57(87)69-34(6)48(77)29-42(35(7)74)58(88)72-46(31-52(81)82)50(79)27-39(14-10-11-21-61)55(85)71-45(26-37-17-19-41(76)20-18-37)49(78)28-40(15-12-22-67-59(63)64)56(86)73-47(53(62)83)25-33(4)5;1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-46(62)54-35-47(63)53-34-41(59)32-39(31-37-23-25-40(58)26-24-37)49(65)56-43(27-28-45(52)61)44(60)33-38(20-16-18-29-50)48(64)55-42(36(2)57)21-17-19-30-51/h17-20,32-36,38-40,42-47,74-76H,9-16,21-31,61H2,1-8H3,(H2,62,83)(H,69,87)(H,70,84)(H,71,85)(H,72,88)(H,73,86)(H,81,82)(H4,63,64,67)(H4,65,66,68);23-26,38-39,42-43,58H,3-22,27-35,50-51H2,1-2H3,(H2,52,61)(H,53,63)(H,54,62)(H,55,64)(H,56,65)/t34-,35+,36+,38-,39+,40+,42-,43-,44-,45-,46-,47-;38-,39-,42+,43+/m01/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,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]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,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide has a molecular weight of 2158.79 g/mol, XLogP of 4.64, 87 rotatable bonds, 23 hydrogen bond donors, and 28 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,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide is sourced from PubChem (CID 162147529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).