(4S)-4-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C45H74N14O15S — CID 24897301

About (4S)-4-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 24897301) has the molecular formula C45H74N14O15S and a molecular weight of 1083.24 g/mol. Its IUPAC name is (4S)-4-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 24897301
• Molecular Formula: C45H74N14O15S
• Molecular Weight: 1083.24 g/mol
• Exact Mass: 1082.52
• IUPAC Name: (4S)-4-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C45H74N14O15S/c1-21(2)34(58-37(66)26(47)20-75)42(71)56-30(19-32(48)62)41(70)54-27(8-5-6-16-46)40(69)59-35(23(4)60)43(72)55-29(14-15-33(63)64)39(68)53-28(9-7-17-51-45(49)50)38(67)52-22(3)36(65)57-31(44(73)74)18-24-10-12-25(61)13-11-24/h10-13,21-23,26-31,34-35,60-61,75H,5-9,14-20,46-47H2,1-4H3,(H2,48,62)(H,52,67)(H,53,68)(H,54,70)(H,55,72)(H,56,71)(H,57,65)(H,58,66)(H,59,69)(H,63,64)(H,73,74)(H4,49,50,51)/t22-,23+,26-,27-,28-,29-,30-,31-,34-,35-/m0/s1
• InChIKey: DAJHQQTYMCJLHB-BAOOWFALSA-N
• XLogP: -5.87
• TPSA: 507.39 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.24
LogP ≤ 5	-5.87
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	17

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 24897301) is (4S)-4-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC(C)[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O.

What is the InChIKey of (4S)-4-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is DAJHQQTYMCJLHB-BAOOWFALSA-N. The full InChI is InChI=1S/C45H74N14O15S/c1-21(2)34(58-37(66)26(47)20-75)42(71)56-30(19-32(48)62)41(70)54-27(8-5-6-16-46)40(69)59-35(23(4)60)43(72)55-29(14-15-33(63)64)39(68)53-28(9-7-17-51-45(49)50)38(67)52-22(3)36(65)57-31(44(73)74)18-24-10-12-25(61)13-11-24/h10-13,21-23,26-31,34-35,60-61,75H,5-9,14-20,46-47H2,1-4H3,(H2,48,62)(H,52,67)(H,53,68)(H,54,70)(H,55,72)(H,56,71)(H,57,65)(H,58,66)(H,59,69)(H,63,64)(H,73,74)(H4,49,50,51)/t22-,23+,26-,27-,28-,29-,30-,31-,34-,35-/m0/s1.

What are the key properties of (4S)-4-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1083.24 g/mol, XLogP of -5.87, 35 rotatable bonds, 18 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 24897301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).