N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methylsulfanylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methylsulfanylanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide

C56H79N13O10S2 — CID 58359541

About N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methylsulfanylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methylsulfanylanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide

N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methylsulfanylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methylsulfanylanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide (PubChem CID 58359541) has the molecular formula C56H79N13O10S2 and a molecular weight of 1158.46 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methylsulfanylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methylsulfanylanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methylsulfanylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methylsulfanylanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
• PubChem CID: 58359541
• Molecular Formula: C56H79N13O10S2
• Molecular Weight: 1158.46 g/mol
• Exact Mass: 1157.55
• IUPAC Name: N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methylsulfanylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methylsulfanylanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
• SMILES: COc1ccc(NC(=O)[C@H](CCCCN)NC(=O)c2cc(NC(=O)[C@@H](N)CCCCN)ccc2OC)cc1C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(SC)c(C(=O)N[C@@H](CCCCN)C(=O)Nc2ccc(SC)c(C(N)=O)c2)c1
• InChI: InChI=1S/C56H79N13O10S2/c1-78-45-21-17-33(63-53(74)41(61)13-5-9-25-57)29-37(45)50(71)67-42(14-6-10-26-58)54(75)64-34-18-22-46(79-2)38(30-34)51(72)68-43(15-7-11-27-59)55(76)66-36-20-24-48(81-4)40(32-36)52(73)69-44(16-8-12-28-60)56(77)65-35-19-23-47(80-3)39(31-35)49(62)70/h17-24,29-32,41-44H,5-16,25-28,57-61H2,1-4H3,(H2,62,70)(H,63,74)(H,64,75)(H,65,77)(H,66,76)(H,67,71)(H,68,72)(H,69,73)/t41-,42-,43-,44-/m0/s1
• InChIKey: NRTJOSKZZPYLSV-ITMZJIMRSA-N
• XLogP: 4.24
• TPSA: 395.35 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.46
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methylsulfanylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methylsulfanylanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide?

The IUPAC name of N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methylsulfanylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methylsulfanylanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide (CID 58359541) is N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methylsulfanylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methylsulfanylanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide.

What is the SMILES notation for N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methylsulfanylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methylsulfanylanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide?

The canonical SMILES for N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methylsulfanylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methylsulfanylanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide is COc1ccc(NC(=O)[C@H](CCCCN)NC(=O)c2cc(NC(=O)[C@@H](N)CCCCN)ccc2OC)cc1C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(SC)c(C(=O)N[C@@H](CCCCN)C(=O)Nc2ccc(SC)c(C(N)=O)c2)c1.

What is the InChIKey of N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methylsulfanylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methylsulfanylanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide?

The InChIKey is NRTJOSKZZPYLSV-ITMZJIMRSA-N. The full InChI is InChI=1S/C56H79N13O10S2/c1-78-45-21-17-33(63-53(74)41(61)13-5-9-25-57)29-37(45)50(71)67-42(14-6-10-26-58)54(75)64-34-18-22-46(79-2)38(30-34)51(72)68-43(15-7-11-27-59)55(76)66-36-20-24-48(81-4)40(32-36)52(73)69-44(16-8-12-28-60)56(77)65-35-19-23-47(80-3)39(31-35)49(62)70/h17-24,29-32,41-44H,5-16,25-28,57-61H2,1-4H3,(H2,62,70)(H,63,74)(H,64,75)(H,65,77)(H,66,76)(H,67,71)(H,68,72)(H,69,73)/t41-,42-,43-,44-/m0/s1.

What are the key properties of N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methylsulfanylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methylsulfanylanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide?

N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methylsulfanylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methylsulfanylanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide has a molecular weight of 1158.46 g/mol, XLogP of 4.24, 35 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methylsulfanylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methylsulfanylanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide is sourced from PubChem (CID 58359541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).