(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid

C50H88N14O15S — CID 25066037

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (PubChem CID 25066037) has the molecular formula C50H88N14O15S and a molecular weight of 1157.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
• PubChem CID: 25066037
• Molecular Formula: C50H88N14O15S
• Molecular Weight: 1157.40 g/mol
• Exact Mass: 1156.63
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
• InChI: InChI=1S/C50H88N14O15S/c1-26(2)22-33(60-41(70)29(56-37(65)25-52)13-10-19-55-50(53)54)44(73)57-30(12-8-9-18-51)42(71)58-31(17-21-80-7)43(72)63-40(28(5)6)48(77)64-20-11-14-36(64)47(76)62-35(24-39(68)69)46(75)61-34(23-27(3)4)45(74)59-32(49(78)79)15-16-38(66)67/h26-36,40H,8-25,51-52H2,1-7H3,(H,56,65)(H,57,73)(H,58,71)(H,59,74)(H,60,70)(H,61,75)(H,62,76)(H,63,72)(H,66,67)(H,68,69)(H,78,79)(H4,53,54,55)/t29-,30-,31-,32-,33-,34-,35-,36-,40-/m0/s1
• InChIKey: AGBLVAULAITHAV-MJAVZSKTSA-N
• XLogP: -3.08
• TPSA: 481.45 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.40
LogP ≤ 5	-3.08
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

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 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (CID 25066037) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid is CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?

The InChIKey is AGBLVAULAITHAV-MJAVZSKTSA-N. The full InChI is InChI=1S/C50H88N14O15S/c1-26(2)22-33(60-41(70)29(56-37(65)25-52)13-10-19-55-50(53)54)44(73)57-30(12-8-9-18-51)42(71)58-31(17-21-80-7)43(72)63-40(28(5)6)48(77)64-20-11-14-36(64)47(76)62-35(24-39(68)69)46(75)61-34(23-27(3)4)45(74)59-32(49(78)79)15-16-38(66)67/h26-36,40H,8-25,51-52H2,1-7H3,(H,56,65)(H,57,73)(H,58,71)(H,59,74)(H,60,70)(H,61,75)(H,62,76)(H,63,72)(H,66,67)(H,68,69)(H,78,79)(H4,53,54,55)/t29-,30-,31-,32-,33-,34-,35-,36-,40-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid has a molecular weight of 1157.40 g/mol, XLogP of -3.08, 39 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 25066037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).