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

C53H73N13O12 — CID 134323178

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

N-[(2S)-5-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-[[(2S)-2,5-diaminopentanoyl]amino]-2-methoxybenzamide (PubChem CID 134323178) has the molecular formula C53H73N13O12 and a molecular weight of 1084.25 g/mol. Its IUPAC name is N-[(2S)-5-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-[[(2S)-2,5-diaminopentanoyl]amino]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-5-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-[[(2S)-2,5-diaminopentanoyl]amino]-2-methoxybenzamide
• PubChem CID: 134323178
• Molecular Formula: C53H73N13O12
• Molecular Weight: 1084.25 g/mol
• Exact Mass: 1083.55
• IUPAC Name: N-[(2S)-5-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-[[(2S)-2,5-diaminopentanoyl]amino]-2-methoxybenzamide
• SMILES: COc1ccc(NC(=O)[C@H](CCCN)NC(=O)c2cc(NC(=O)[C@H](CCCCN)NC(=O)c3cc(NC(=O)[C@H](CCCN)NC(=O)c4cc(NC(=O)[C@@H](N)CCCN)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O
• InChI: InChI=1S/C53H73N13O12/c1-75-42-18-14-30(26-34(42)46(59)67)61-52(73)40(12-8-24-56)65-49(70)37-28-32(16-20-45(37)78-4)62-51(72)39(11-5-6-22-54)64-47(68)36-29-33(17-21-44(36)77-3)63-53(74)41(13-9-25-57)66-48(69)35-27-31(15-19-43(35)76-2)60-50(71)38(58)10-7-23-55/h14-21,26-29,38-41H,5-13,22-25,54-58H2,1-4H3,(H2,59,67)(H,60,71)(H,61,73)(H,62,72)(H,63,74)(H,64,68)(H,65,70)(H,66,69)/t38-,39-,40-,41-/m0/s1
• InChIKey: JGENYNSXPLBANA-MFDNGWNGSA-N
• XLogP: 1.64
• TPSA: 413.81 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.25
LogP ≤ 5	1.64
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)-5-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-[[(2S)-2,5-diaminopentanoyl]amino]-2-methoxybenzamide?

The IUPAC name of N-[(2S)-5-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-[[(2S)-2,5-diaminopentanoyl]amino]-2-methoxybenzamide (CID 134323178) is N-[(2S)-5-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-[[(2S)-2,5-diaminopentanoyl]amino]-2-methoxybenzamide.

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

The canonical SMILES for N-[(2S)-5-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-[[(2S)-2,5-diaminopentanoyl]amino]-2-methoxybenzamide is COc1ccc(NC(=O)[C@H](CCCN)NC(=O)c2cc(NC(=O)[C@H](CCCCN)NC(=O)c3cc(NC(=O)[C@H](CCCN)NC(=O)c4cc(NC(=O)[C@@H](N)CCCN)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O.

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

The InChIKey is JGENYNSXPLBANA-MFDNGWNGSA-N. The full InChI is InChI=1S/C53H73N13O12/c1-75-42-18-14-30(26-34(42)46(59)67)61-52(73)40(12-8-24-56)65-49(70)37-28-32(16-20-45(37)78-4)62-51(72)39(11-5-6-22-54)64-47(68)36-29-33(17-21-44(36)77-3)63-53(74)41(13-9-25-57)66-48(69)35-27-31(15-19-43(35)76-2)60-50(71)38(58)10-7-23-55/h14-21,26-29,38-41H,5-13,22-25,54-58H2,1-4H3,(H2,59,67)(H,60,71)(H,61,73)(H,62,72)(H,63,74)(H,64,68)(H,65,70)(H,66,69)/t38-,39-,40-,41-/m0/s1.

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

N-[(2S)-5-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-[[(2S)-2,5-diaminopentanoyl]amino]-2-methoxybenzamide has a molecular weight of 1084.25 g/mol, XLogP of 1.64, 32 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-5-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-[[(2S)-2,5-diaminopentanoyl]amino]-2-methoxybenzamide is sourced from PubChem (CID 134323178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).