(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C42H73N15O12S — CID 10124162

About (2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 10124162) has the molecular formula C42H73N15O12S and a molecular weight of 1012.21 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 10124162
• Molecular Formula: C42H73N15O12S
• Molecular Weight: 1012.21 g/mol
• Exact Mass: 1011.53
• IUPAC Name: (2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C42H73N15O12S/c1-5-22(2)32(39(67)56-17-8-12-28(56)37(65)50-21-30(58)51-23(3)38(66)57-18-9-13-29(57)40(68)69)55-36(64)27(20-31(59)60)54-34(62)25(11-7-16-49-42(46)47)53-35(63)26(14-19-70-4)52-33(61)24(43)10-6-15-48-41(44)45/h22-29,32H,5-21,43H2,1-4H3,(H,50,65)(H,51,58)(H,52,61)(H,53,63)(H,54,62)(H,55,64)(H,59,60)(H,68,69)(H4,44,45,48)(H4,46,47,49)/t22-,23-,24-,25-,26-,27-,28-,29-,32-/m0/s1
• InChIKey: HACYYZPOKOXHLW-UJCXFFRWSA-N
• XLogP: -4.68
• TPSA: 444.64 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.21
LogP ≤ 5	-4.68
H-Bond Donors ≤ 5	13
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 (2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 10124162) is (2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is HACYYZPOKOXHLW-UJCXFFRWSA-N. The full InChI is InChI=1S/C42H73N15O12S/c1-5-22(2)32(39(67)56-17-8-12-28(56)37(65)50-21-30(58)51-23(3)38(66)57-18-9-13-29(57)40(68)69)55-36(64)27(20-31(59)60)54-34(62)25(11-7-16-49-42(46)47)53-35(63)26(14-19-70-4)52-33(61)24(43)10-6-15-48-41(44)45/h22-29,32H,5-21,43H2,1-4H3,(H,50,65)(H,51,58)(H,52,61)(H,53,63)(H,54,62)(H,55,64)(H,59,60)(H,68,69)(H4,44,45,48)(H4,46,47,49)/t22-,23-,24-,25-,26-,27-,28-,29-,32-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1012.21 g/mol, XLogP of -4.68, 30 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10124162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).