(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16R)-16-amino-7-butan-2-yl-10,13-dimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C33H59N11O9S2 — CID 10463131

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16R)-16-amino-7-butan-2-yl-10,13-dimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16R)-16-amino-7-butan-2-yl-10,13-dimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 10463131) has the molecular formula C33H59N11O9S2 and a molecular weight of 818.04 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16R)-16-amino-7-butan-2-yl-10,13-dimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16R)-16-amino-7-butan-2-yl-10,13-dimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 10463131
• Molecular Formula: C33H59N11O9S2
• Molecular Weight: 818.04 g/mol
• Exact Mass: 817.39
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16R)-16-amino-7-butan-2-yl-10,13-dimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CCC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC1=O
• InChI: InChI=1S/C33H59N11O9S2/c1-8-16(4)24-31(51)43-23(14-55-54-13-20(34)28(48)39-17(5)25(45)38-19(7)27(47)44-24)30(50)42-22(12-15(2)3)29(49)40-18(6)26(46)41-21(32(52)53)10-9-11-37-33(35)36/h15-24H,8-14,34H2,1-7H3,(H,38,45)(H,39,48)(H,40,49)(H,41,46)(H,42,50)(H,43,51)(H,44,47)(H,52,53)(H4,35,36,37)/t16?,17-,18-,19-,20-,21-,22-,23-,24-/m0/s1
• InChIKey: GINVAJLANNEKIT-MQWPPOTMSA-N
• XLogP: -2.61
• TPSA: 331.42 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.04
LogP ≤ 5	-2.61
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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-[[(4R,7S,10S,13S,16R)-16-amino-7-butan-2-yl-10,13-dimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16R)-16-amino-7-butan-2-yl-10,13-dimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 10463131) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16R)-16-amino-7-butan-2-yl-10,13-dimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16R)-16-amino-7-butan-2-yl-10,13-dimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16R)-16-amino-7-butan-2-yl-10,13-dimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CCC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC1=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16R)-16-amino-7-butan-2-yl-10,13-dimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is GINVAJLANNEKIT-MQWPPOTMSA-N. The full InChI is InChI=1S/C33H59N11O9S2/c1-8-16(4)24-31(51)43-23(14-55-54-13-20(34)28(48)39-17(5)25(45)38-19(7)27(47)44-24)30(50)42-22(12-15(2)3)29(49)40-18(6)26(46)41-21(32(52)53)10-9-11-37-33(35)36/h15-24H,8-14,34H2,1-7H3,(H,38,45)(H,39,48)(H,40,49)(H,41,46)(H,42,50)(H,43,51)(H,44,47)(H,52,53)(H4,35,36,37)/t16?,17-,18-,19-,20-,21-,22-,23-,24-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16R)-16-amino-7-butan-2-yl-10,13-dimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16R)-16-amino-7-butan-2-yl-10,13-dimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 818.04 g/mol, XLogP of -2.61, 15 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16R)-16-amino-7-butan-2-yl-10,13-dimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 10463131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).