(3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]hexanoyl]amino]butanoyl]amino]-4-oxobutanoic acid

C45H76N12O13 — CID 89349572

About (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]hexanoyl]amino]butanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]hexanoyl]amino]butanoyl]amino]-4-oxobutanoic acid (PubChem CID 89349572) has the molecular formula C45H76N12O13 and a molecular weight of 993.17 g/mol. Its IUPAC name is (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]hexanoyl]amino]butanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]hexanoyl]amino]butanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 89349572
• Molecular Formula: C45H76N12O13
• Molecular Weight: 993.17 g/mol
• Exact Mass: 992.57
• IUPAC Name: (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]hexanoyl]amino]butanoyl]amino]-4-oxobutanoic acid
• SMILES: CCCC[C@H](NC(=O)[C@@H](C)CO)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)O
• InChI: InChI=1S/C45H76N12O13/c1-6-8-12-29(51-38(64)25(4)23-58)41(67)57-36(26(5)59)44(70)55-33(22-34(61)62)43(69)52-30(13-9-10-19-46)39(65)54-32(21-27-15-17-28(60)18-16-27)42(68)53-31(14-11-20-50-45(48)49)40(66)56-35(37(47)63)24(3)7-2/h15-18,24-26,29-33,35-36,58-60H,6-14,19-23,46H2,1-5H3,(H2,47,63)(H,51,64)(H,52,69)(H,53,68)(H,54,65)(H,55,70)(H,56,66)(H,57,67)(H,61,62)(H4,48,49,50)/t24-,25-,26+,29-,30-,31-,32-,33-,35-,36-/m0/s1
• InChIKey: VZTCIUQJAXCLRE-LNMUSMGDSA-N
• XLogP: -3.28
• TPSA: 435.20 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.17
LogP ≤ 5	-3.28
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	14

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)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]hexanoyl]amino]butanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]hexanoyl]amino]butanoyl]amino]-4-oxobutanoic acid (CID 89349572) is (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]hexanoyl]amino]butanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]hexanoyl]amino]butanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]hexanoyl]amino]butanoyl]amino]-4-oxobutanoic acid is CCCC[C@H](NC(=O)[C@@H](C)CO)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)O.

What is the InChIKey of (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]hexanoyl]amino]butanoyl]amino]-4-oxobutanoic acid?

The InChIKey is VZTCIUQJAXCLRE-LNMUSMGDSA-N. The full InChI is InChI=1S/C45H76N12O13/c1-6-8-12-29(51-38(64)25(4)23-58)41(67)57-36(26(5)59)44(70)55-33(22-34(61)62)43(69)52-30(13-9-10-19-46)39(65)54-32(21-27-15-17-28(60)18-16-27)42(68)53-31(14-11-20-50-45(48)49)40(66)56-35(37(47)63)24(3)7-2/h15-18,24-26,29-33,35-36,58-60H,6-14,19-23,46H2,1-5H3,(H2,47,63)(H,51,64)(H,52,69)(H,53,68)(H,54,65)(H,55,70)(H,56,66)(H,57,67)(H,61,62)(H4,48,49,50)/t24-,25-,26+,29-,30-,31-,32-,33-,35-,36-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]hexanoyl]amino]butanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]hexanoyl]amino]butanoyl]amino]-4-oxobutanoic acid has a molecular weight of 993.17 g/mol, XLogP of -3.28, 34 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]hexanoyl]amino]butanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89349572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).