(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]butanoyl]amino]-N-[6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-5-(diaminomethylideneamino)pentanamide

C41H66N12O9 — CID 177447640

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]butanoyl]amino]-N-[6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]butanoyl]amino]-N-[6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 177447640) has the molecular formula C41H66N12O9 and a molecular weight of 871.05 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]butanoyl]amino]-N-[6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]butanoyl]amino]-N-[6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 177447640
• Molecular Formula: C41H66N12O9
• Molecular Weight: 871.05 g/mol
• Exact Mass: 870.51
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]butanoyl]amino]-N-[6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: CC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1CCCCNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC1=O
• InChI: InChI=1S/C41H66N12O9/c1-7-28(49-35(57)25(5)48-34(56)24(4)47-26(6)54)37(59)50-30(17-13-19-45-41(42)43)38(60)51-29-16-11-12-18-44-33(55)22-46-36(58)32(21-27-14-9-8-10-15-27)53-40(62)31(20-23(2)3)52-39(29)61/h8-10,14-15,23-25,28-32H,7,11-13,16-22H2,1-6H3,(H,44,55)(H,46,58)(H,47,54)(H,48,56)(H,49,57)(H,50,59)(H,51,60)(H,52,61)(H,53,62)(H4,42,43,45)/t24-,25-,28-,29?,30-,31?,32?/m0/s1
• InChIKey: KMEZMUJJTBSAOG-MYXQQKFUSA-N
• XLogP: -2.39
• TPSA: 326.30 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.05
LogP ≤ 5	-2.39
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

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)-2-acetamidopropanoyl]amino]propanoyl]amino]butanoyl]amino]-N-[6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]butanoyl]amino]-N-[6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-5-(diaminomethylideneamino)pentanamide (CID 177447640) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]butanoyl]amino]-N-[6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]butanoyl]amino]-N-[6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]butanoyl]amino]-N-[6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-5-(diaminomethylideneamino)pentanamide is CC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1CCCCNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC1=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]butanoyl]amino]-N-[6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is KMEZMUJJTBSAOG-MYXQQKFUSA-N. The full InChI is InChI=1S/C41H66N12O9/c1-7-28(49-35(57)25(5)48-34(56)24(4)47-26(6)54)37(59)50-30(17-13-19-45-41(42)43)38(60)51-29-16-11-12-18-44-33(55)22-46-36(58)32(21-27-14-9-8-10-15-27)53-40(62)31(20-23(2)3)52-39(29)61/h8-10,14-15,23-25,28-32H,7,11-13,16-22H2,1-6H3,(H,44,55)(H,46,58)(H,47,54)(H,48,56)(H,49,57)(H,50,59)(H,51,60)(H,52,61)(H,53,62)(H4,42,43,45)/t24-,25-,28-,29?,30-,31?,32?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]butanoyl]amino]-N-[6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-5-(diaminomethylideneamino)pentanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]butanoyl]amino]-N-[6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 871.05 g/mol, XLogP of -2.39, 18 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]butanoyl]amino]-N-[6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 177447640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).