2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid

C73H87N15O15 — CID 88928857

About 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid

2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid (PubChem CID 88928857) has the molecular formula C73H87N15O15 and a molecular weight of 1414.59 g/mol. Its IUPAC name is 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid
• PubChem CID: 88928857
• Molecular Formula: C73H87N15O15
• Molecular Weight: 1414.59 g/mol
• Exact Mass: 1413.65
• IUPAC Name: 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]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](CCCCN)NC(=O)c4cc(NC(=O)[C@@H](N)Cc5c[nH]c6ccccc56)ccc4OC)ccc3OC)ccc2OCC(=O)O)cc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C73H87N15O15/c1-100-60-25-21-43(81-70(96)53(77)32-41-38-79-54-16-6-4-14-47(41)54)34-49(60)66(92)85-56(18-8-11-29-74)71(97)82-44-22-26-61(101-2)50(35-44)67(93)86-57(19-9-12-30-75)72(98)84-46-24-28-63(103-40-64(89)90)52(37-46)69(95)87-58(20-10-13-31-76)73(99)83-45-23-27-62(102-3)51(36-45)68(94)88-59(65(78)91)33-42-39-80-55-17-7-5-15-48(42)55/h4-7,14-17,21-28,34-39,53,56-59,79-80H,8-13,18-20,29-33,40,74-77H2,1-3H3,(H2,78,91)(H,81,96)(H,82,97)(H,83,99)(H,84,98)(H,85,92)(H,86,93)(H,87,95)(H,88,94)(H,89,90)/t53-,56-,57-,58-,59-/m0/s1
• InChIKey: XKHVSQVPCWFQME-RHPWMYNKSA-N
• XLogP: 5.07
• TPSA: 485.77 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1414.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	16
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)-6-amino-2-[[5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid (CID 88928857) is 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]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)-6-amino-2-[[5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]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](CCCCN)NC(=O)c4cc(NC(=O)[C@@H](N)Cc5c[nH]c6ccccc56)ccc4OC)ccc3OC)ccc2OCC(=O)O)cc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.

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

The InChIKey is XKHVSQVPCWFQME-RHPWMYNKSA-N. The full InChI is InChI=1S/C73H87N15O15/c1-100-60-25-21-43(81-70(96)53(77)32-41-38-79-54-16-6-4-14-47(41)54)34-49(60)66(92)85-56(18-8-11-29-74)71(97)82-44-22-26-61(101-2)50(35-44)67(93)86-57(19-9-12-30-75)72(98)84-46-24-28-63(103-40-64(89)90)52(37-46)69(95)87-58(20-10-13-31-76)73(99)83-45-23-27-62(102-3)51(36-45)68(94)88-59(65(78)91)33-42-39-80-55-17-7-5-15-48(42)55/h4-7,14-17,21-28,34-39,53,56-59,79-80H,8-13,18-20,29-33,40,74-77H2,1-3H3,(H2,78,91)(H,81,96)(H,82,97)(H,83,99)(H,84,98)(H,85,92)(H,86,93)(H,87,95)(H,88,94)(H,89,90)/t53-,56-,57-,58-,59-/m0/s1.

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

2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid has a molecular weight of 1414.59 g/mol, XLogP of 5.07, 39 rotatable bonds, 16 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)-6-amino-2-[[5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 88928857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).