2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-7-amino-2-[[5-[[(2S)-6-amino-2-[(2-phenylacetyl)amino]hexanoyl]amino]-2-methoxybenzoyl]amino]heptanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid

C66H87N13O15 — CID 139502454

About 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-7-amino-2-[[5-[[(2S)-6-amino-2-[(2-phenylacetyl)amino]hexanoyl]amino]-2-methoxybenzoyl]amino]heptanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid

2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-7-amino-2-[[5-[[(2S)-6-amino-2-[(2-phenylacetyl)amino]hexanoyl]amino]-2-methoxybenzoyl]amino]heptanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid (PubChem CID 139502454) has the molecular formula C66H87N13O15 and a molecular weight of 1302.50 g/mol. Its IUPAC name is 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-7-amino-2-[[5-[[(2S)-6-amino-2-[(2-phenylacetyl)amino]hexanoyl]amino]-2-methoxybenzoyl]amino]heptanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-7-amino-2-[[5-[[(2S)-6-amino-2-[(2-phenylacetyl)amino]hexanoyl]amino]-2-methoxybenzoyl]amino]heptanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid
• PubChem CID: 139502454
• Molecular Formula: C66H87N13O15
• Molecular Weight: 1302.50 g/mol
• Exact Mass: 1301.64
• IUPAC Name: 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-7-amino-2-[[5-[[(2S)-6-amino-2-[(2-phenylacetyl)amino]hexanoyl]amino]-2-methoxybenzoyl]amino]heptanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid
• SMILES: COc1ccc(NC(=O)[C@H](CCCCN)NC(=O)c2cc(NC(=O)[C@H](CCCCN)NC(=O)c3cc(NC(=O)[C@H](CCCCCN)NC(=O)c4cc(NC(=O)[C@H](CCCCN)NC(=O)Cc5ccccc5)ccc4OC)ccc3OC)ccc2OCC(=O)O)cc1C(N)=O
• InChI: InChI=1S/C66H87N13O15/c1-91-53-26-22-41(35-45(53)59(71)83)72-65(89)52(21-11-15-33-70)79-62(86)48-38-44(25-29-56(48)94-39-58(81)82)75-66(90)51(20-10-14-32-69)78-61(85)47-37-43(24-28-55(47)93-3)74-64(88)50(18-8-5-12-30-67)77-60(84)46-36-42(23-27-54(46)92-2)73-63(87)49(19-9-13-31-68)76-57(80)34-40-16-6-4-7-17-40/h4,6-7,16-17,22-29,35-38,49-52H,5,8-15,18-21,30-34,39,67-70H2,1-3H3,(H2,71,83)(H,72,89)(H,73,87)(H,74,88)(H,75,90)(H,76,80)(H,77,84)(H,78,85)(H,79,86)(H,81,82)/t49-,50-,51-,52-/m0/s1
• InChIKey: DTASELZDQOBXLI-CFOCFGCLSA-N
• XLogP: 4.06
• TPSA: 454.19 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 41
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1302.50
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-7-amino-2-[[5-[[(2S)-6-amino-2-[(2-phenylacetyl)amino]hexanoyl]amino]-2-methoxybenzoyl]amino]heptanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-7-amino-2-[[5-[[(2S)-6-amino-2-[(2-phenylacetyl)amino]hexanoyl]amino]-2-methoxybenzoyl]amino]heptanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid (CID 139502454) is 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-7-amino-2-[[5-[[(2S)-6-amino-2-[(2-phenylacetyl)amino]hexanoyl]amino]-2-methoxybenzoyl]amino]heptanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-7-amino-2-[[5-[[(2S)-6-amino-2-[(2-phenylacetyl)amino]hexanoyl]amino]-2-methoxybenzoyl]amino]heptanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-7-amino-2-[[5-[[(2S)-6-amino-2-[(2-phenylacetyl)amino]hexanoyl]amino]-2-methoxybenzoyl]amino]heptanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid is COc1ccc(NC(=O)[C@H](CCCCN)NC(=O)c2cc(NC(=O)[C@H](CCCCN)NC(=O)c3cc(NC(=O)[C@H](CCCCCN)NC(=O)c4cc(NC(=O)[C@H](CCCCN)NC(=O)Cc5ccccc5)ccc4OC)ccc3OC)ccc2OCC(=O)O)cc1C(N)=O.

What is the InChIKey of 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-7-amino-2-[[5-[[(2S)-6-amino-2-[(2-phenylacetyl)amino]hexanoyl]amino]-2-methoxybenzoyl]amino]heptanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid?

The InChIKey is DTASELZDQOBXLI-CFOCFGCLSA-N. The full InChI is InChI=1S/C66H87N13O15/c1-91-53-26-22-41(35-45(53)59(71)83)72-65(89)52(21-11-15-33-70)79-62(86)48-38-44(25-29-56(48)94-39-58(81)82)75-66(90)51(20-10-14-32-69)78-61(85)47-37-43(24-28-55(47)93-3)74-64(88)50(18-8-5-12-30-67)77-60(84)46-36-42(23-27-54(46)92-2)73-63(87)49(19-9-13-31-68)76-57(80)34-40-16-6-4-7-17-40/h4,6-7,16-17,22-29,35-38,49-52H,5,8-15,18-21,30-34,39,67-70H2,1-3H3,(H2,71,83)(H,72,89)(H,73,87)(H,74,88)(H,75,90)(H,76,80)(H,77,84)(H,78,85)(H,79,86)(H,81,82)/t49-,50-,51-,52-/m0/s1.

What are the key properties of 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-7-amino-2-[[5-[[(2S)-6-amino-2-[(2-phenylacetyl)amino]hexanoyl]amino]-2-methoxybenzoyl]amino]heptanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid?

2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-7-amino-2-[[5-[[(2S)-6-amino-2-[(2-phenylacetyl)amino]hexanoyl]amino]-2-methoxybenzoyl]amino]heptanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid has a molecular weight of 1302.50 g/mol, XLogP of 4.06, 41 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-7-amino-2-[[5-[[(2S)-6-amino-2-[(2-phenylacetyl)amino]hexanoyl]amino]-2-methoxybenzoyl]amino]heptanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 139502454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).