2-[[2-[[2-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]propyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C44H64N8O15 — CID 175622392

About 2-[[2-[[2-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]propyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

2-[[2-[[2-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]propyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 175622392) has the molecular formula C44H64N8O15 and a molecular weight of 945.04 g/mol. Its IUPAC name is 2-[[2-[[2-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]propyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]propyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• PubChem CID: 175622392
• Molecular Formula: C44H64N8O15
• Molecular Weight: 945.04 g/mol
• Exact Mass: 944.45
• IUPAC Name: 2-[[2-[[2-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]propyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• SMILES: CC(C)(C)OC(=O)NCCCCC(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(CC(CNCC(=O)O)N(CCN(CCNCC(=O)O)CC(=O)O)CC(=O)O)cc1)C(=O)O
• InChI: InChI=1S/C44H64N8O15/c1-44(2,3)67-43(66)47-16-8-7-11-33(42(64)65)49-35(53)24-48-41(63)34(22-29-9-5-4-6-10-29)50-40(62)31-14-12-30(13-15-31)21-32(23-46-26-37(56)57)52(28-39(60)61)20-19-51(27-38(58)59)18-17-45-25-36(54)55/h4-6,9-10,12-15,32-34,45-46H,7-8,11,16-28H2,1-3H3,(H,47,66)(H,48,63)(H,49,53)(H,50,62)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,64,65)
• InChIKey: XKSUMXRGHUVDBI-UHFFFAOYSA-N
• XLogP: -0.56
• TPSA: 342.67 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.04
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]propyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of 2-[[2-[[2-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]propyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 175622392) is 2-[[2-[[2-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]propyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]propyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for 2-[[2-[[2-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]propyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)NCCCCC(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(CC(CNCC(=O)O)N(CCN(CCNCC(=O)O)CC(=O)O)CC(=O)O)cc1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]propyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is XKSUMXRGHUVDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N8O15/c1-44(2,3)67-43(66)47-16-8-7-11-33(42(64)65)49-35(53)24-48-41(63)34(22-29-9-5-4-6-10-29)50-40(62)31-14-12-30(13-15-31)21-32(23-46-26-37(56)57)52(28-39(60)61)20-19-51(27-38(58)59)18-17-45-25-36(54)55/h4-6,9-10,12-15,32-34,45-46H,7-8,11,16-28H2,1-3H3,(H,47,66)(H,48,63)(H,49,53)(H,50,62)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,64,65).

What are the key properties of 2-[[2-[[2-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]propyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

2-[[2-[[2-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]propyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 945.04 g/mol, XLogP of -0.56, 33 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]propyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 175622392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).