2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2,7-diaminoheptanoyl]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

C69H91N15O15 — CID 139502133

About 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2,7-diaminoheptanoyl]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)-2,7-diaminoheptanoyl]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 139502133) has the molecular formula C69H91N15O15 and a molecular weight of 1370.58 g/mol. Its IUPAC name is 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2,7-diaminoheptanoyl]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)-2,7-diaminoheptanoyl]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: 139502133
• Molecular Formula: C69H91N15O15
• Molecular Weight: 1370.58 g/mol
• Exact Mass: 1369.68
• IUPAC Name: 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2,7-diaminoheptanoyl]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)CCCCCN)ccc4OC)ccc3OC)ccc2OCC(=O)O)cc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C69H91N15O15/c1-96-56-25-21-41(77-66(92)50(74)16-5-4-11-29-70)34-46(56)62(88)81-52(18-8-12-30-71)67(93)78-42-22-26-57(97-2)47(35-42)63(89)82-53(19-9-13-31-72)68(94)80-44-24-28-59(99-39-60(85)86)49(37-44)65(91)83-54(20-10-14-32-73)69(95)79-43-23-27-58(98-3)48(36-43)64(90)84-55(61(75)87)33-40-38-76-51-17-7-6-15-45(40)51/h6-7,15,17,21-28,34-38,50,52-55,76H,4-5,8-14,16,18-20,29-33,39,70-74H2,1-3H3,(H2,75,87)(H,77,92)(H,78,93)(H,79,95)(H,80,94)(H,81,88)(H,82,89)(H,83,91)(H,84,90)(H,85,86)/t50-,52-,53-,54-,55-/m0/s1
• InChIKey: FLPATWQIOKCLCW-XOIRSIESSA-N
• XLogP: 3.87
• TPSA: 496.00 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 42
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1370.58
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

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)-2,7-diaminoheptanoyl]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)-2,7-diaminoheptanoyl]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 139502133) is 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2,7-diaminoheptanoyl]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)-2,7-diaminoheptanoyl]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)-2,7-diaminoheptanoyl]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)CCCCCN)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)-2,7-diaminoheptanoyl]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 FLPATWQIOKCLCW-XOIRSIESSA-N. The full InChI is InChI=1S/C69H91N15O15/c1-96-56-25-21-41(77-66(92)50(74)16-5-4-11-29-70)34-46(56)62(88)81-52(18-8-12-30-71)67(93)78-42-22-26-57(97-2)47(35-42)63(89)82-53(19-9-13-31-72)68(94)80-44-24-28-59(99-39-60(85)86)49(37-44)65(91)83-54(20-10-14-32-73)69(95)79-43-23-27-58(98-3)48(36-43)64(90)84-55(61(75)87)33-40-38-76-51-17-7-6-15-45(40)51/h6-7,15,17,21-28,34-38,50,52-55,76H,4-5,8-14,16,18-20,29-33,39,70-74H2,1-3H3,(H2,75,87)(H,77,92)(H,78,93)(H,79,95)(H,80,94)(H,81,88)(H,82,89)(H,83,91)(H,84,90)(H,85,86)/t50-,52-,53-,54-,55-/m0/s1.

What are the key properties of 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2,7-diaminoheptanoyl]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)-2,7-diaminoheptanoyl]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 1370.58 g/mol, XLogP of 3.87, 42 rotatable bonds, 16 hydrogen bond donors, and 19 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)-2,7-diaminoheptanoyl]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 139502133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).