N-[(3R)-7-amino-1-[3-[[(2R)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoheptan-3-yl]-5-[[(2R)-6-amino-2-[[5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxy-3-methylbenzamide

C58H83N13O12 — CID 131994672

About N-[(3R)-7-amino-1-[3-[[(2R)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoheptan-3-yl]-5-[[(2R)-6-amino-2-[[5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxy-3-methylbenzamide

N-[(3R)-7-amino-1-[3-[[(2R)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoheptan-3-yl]-5-[[(2R)-6-amino-2-[[5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxy-3-methylbenzamide (PubChem CID 131994672) has the molecular formula C58H83N13O12 and a molecular weight of 1154.38 g/mol. Its IUPAC name is N-[(3R)-7-amino-1-[3-[[(2R)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoheptan-3-yl]-5-[[(2R)-6-amino-2-[[5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxy-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(3R)-7-amino-1-[3-[[(2R)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoheptan-3-yl]-5-[[(2R)-6-amino-2-[[5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxy-3-methylbenzamide
• PubChem CID: 131994672
• Molecular Formula: C58H83N13O12
• Molecular Weight: 1154.38 g/mol
• Exact Mass: 1153.63
• IUPAC Name: N-[(3R)-7-amino-1-[3-[[(2R)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoheptan-3-yl]-5-[[(2R)-6-amino-2-[[5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxy-3-methylbenzamide
• SMILES: COc1ccc(NC(=O)[C@@H](CCCCN)NC(=O)c2cc(NCC(=O)[C@@H](CCCCN)NC(=O)c3cc(NC(=O)[C@@H](CCCCN)NC(=O)c4cc(NC(=O)[C@H](N)CCCCN)ccc4OC)cc(C)c3OC)ccc2OC)cc1C(N)=O
• InChI: InChI=1S/C58H83N13O12/c1-34-28-38(68-58(79)46(17-9-13-27-62)71-54(75)41-31-37(20-23-50(41)82-4)66-56(77)43(63)14-6-10-24-59)32-42(51(34)83-5)55(76)69-44(15-7-11-25-60)47(72)33-65-35-18-21-49(81-3)40(29-35)53(74)70-45(16-8-12-26-61)57(78)67-36-19-22-48(80-2)39(30-36)52(64)73/h18-23,28-32,43-46,65H,6-17,24-27,33,59-63H2,1-5H3,(H2,64,73)(H,66,77)(H,67,78)(H,68,79)(H,69,76)(H,70,74)(H,71,75)/t43-,44-,45-,46-/m1/s1
• InChIKey: RXSVZUDMKJVXIN-AXRJLGSNSA-N
• XLogP: 3.16
• TPSA: 413.81 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.38
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-7-amino-1-[3-[[(2R)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoheptan-3-yl]-5-[[(2R)-6-amino-2-[[5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxy-3-methylbenzamide?

The IUPAC name of N-[(3R)-7-amino-1-[3-[[(2R)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoheptan-3-yl]-5-[[(2R)-6-amino-2-[[5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxy-3-methylbenzamide (CID 131994672) is N-[(3R)-7-amino-1-[3-[[(2R)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoheptan-3-yl]-5-[[(2R)-6-amino-2-[[5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxy-3-methylbenzamide.

What is the SMILES notation for N-[(3R)-7-amino-1-[3-[[(2R)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoheptan-3-yl]-5-[[(2R)-6-amino-2-[[5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxy-3-methylbenzamide?

The canonical SMILES for N-[(3R)-7-amino-1-[3-[[(2R)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoheptan-3-yl]-5-[[(2R)-6-amino-2-[[5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxy-3-methylbenzamide is COc1ccc(NC(=O)[C@@H](CCCCN)NC(=O)c2cc(NCC(=O)[C@@H](CCCCN)NC(=O)c3cc(NC(=O)[C@@H](CCCCN)NC(=O)c4cc(NC(=O)[C@H](N)CCCCN)ccc4OC)cc(C)c3OC)ccc2OC)cc1C(N)=O.

What is the InChIKey of N-[(3R)-7-amino-1-[3-[[(2R)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoheptan-3-yl]-5-[[(2R)-6-amino-2-[[5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxy-3-methylbenzamide?

The InChIKey is RXSVZUDMKJVXIN-AXRJLGSNSA-N. The full InChI is InChI=1S/C58H83N13O12/c1-34-28-38(68-58(79)46(17-9-13-27-62)71-54(75)41-31-37(20-23-50(41)82-4)66-56(77)43(63)14-6-10-24-59)32-42(51(34)83-5)55(76)69-44(15-7-11-25-60)47(72)33-65-35-18-21-49(81-3)40(29-35)53(74)70-45(16-8-12-26-61)57(78)67-36-19-22-48(80-2)39(30-36)52(64)73/h18-23,28-32,43-46,65H,6-17,24-27,33,59-63H2,1-5H3,(H2,64,73)(H,66,77)(H,67,78)(H,68,79)(H,69,76)(H,70,74)(H,71,75)/t43-,44-,45-,46-/m1/s1.

What are the key properties of N-[(3R)-7-amino-1-[3-[[(2R)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoheptan-3-yl]-5-[[(2R)-6-amino-2-[[5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxy-3-methylbenzamide?

N-[(3R)-7-amino-1-[3-[[(2R)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoheptan-3-yl]-5-[[(2R)-6-amino-2-[[5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxy-3-methylbenzamide has a molecular weight of 1154.38 g/mol, XLogP of 3.16, 37 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-7-amino-1-[3-[[(2R)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoheptan-3-yl]-5-[[(2R)-6-amino-2-[[5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 131994672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).