6-[[4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpropoxy)benzoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]hexanoic acid

C51H60N4O10 — CID 46853282

IUPAC6-[[4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpropoxy)benzoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]hexanoic acid
SMILESCC(C)COc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)NCCCCCC(=O)O)cc3OCC(C)C)cc2OCc2ccc3ccccc3c2)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C51H60N4O10/c1-32(2)29-62-43-26-37(47(58)52-24-12-8-9-15-46(56)57)18-21-40(43)53-48(59)38-19-22-41(44(27-38)64-31-34-16-17-35-13-10-11-14-36(35)25-34)54-49(60)39-20-23-42(45(28-39)63-30-33(3)4)55-50(61)65-51(5,6)7/h10-11,13-14,16-23,25-28,32-33H,8-9,12,15,24,29-31H2,1-7H3,(H,52,58)(H,53,59)(H,54,60)(H,55,61)(H,56,57)
InChIKeyICXSJPZXVLEICA-UHFFFAOYSA-N
MW889.06 g/mol
LogP10.71
Rot. Bonds21

About 6-[[4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpropoxy)benzoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]hexanoic acid

6-[[4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpropoxy)benzoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]hexanoic acid (PubChem CID 46853282) has the molecular formula C51H60N4O10 and a molecular weight of 889.06 g/mol. Its IUPAC name is 6-[[4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpropoxy)benzoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpropoxy)benzoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]hexanoic acid
PubChem CID46853282
Molecular FormulaC51H60N4O10
Molecular Weight889.06 g/mol
Exact Mass888.43
IUPAC Name6-[[4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpropoxy)benzoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]hexanoic acid
SMILESCC(C)COc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)NCCCCCC(=O)O)cc3OCC(C)C)cc2OCc2ccc3ccccc3c2)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C51H60N4O10/c1-32(2)29-62-43-26-37(47(58)52-24-12-8-9-15-46(56)57)18-21-40(43)53-48(59)38-19-22-41(44(27-38)64-31-34-16-17-35-13-10-11-14-36(35)25-34)54-49(60)39-20-23-42(45(28-39)63-30-33(3)4)55-50(61)65-51(5,6)7/h10-11,13-14,16-23,25-28,32-33H,8-9,12,15,24,29-31H2,1-7H3,(H,52,58)(H,53,59)(H,54,60)(H,55,61)(H,56,57)
InChIKeyICXSJPZXVLEICA-UHFFFAOYSA-N
XLogP10.71
TPSA190.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.06
LogP ≤ 510.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[[4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpropoxy)benzoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpropoxy)benzoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]hexanoic acid?
The IUPAC name of 6-[[4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpropoxy)benzoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]hexanoic acid (CID 46853282) is 6-[[4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpropoxy)benzoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpropoxy)benzoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpropoxy)benzoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]hexanoic acid is CC(C)COc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)NCCCCCC(=O)O)cc3OCC(C)C)cc2OCc2ccc3ccccc3c2)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of 6-[[4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpropoxy)benzoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]hexanoic acid?
The InChIKey is ICXSJPZXVLEICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60N4O10/c1-32(2)29-62-43-26-37(47(58)52-24-12-8-9-15-46(56)57)18-21-40(43)53-48(59)38-19-22-41(44(27-38)64-31-34-16-17-35-13-10-11-14-36(35)25-34)54-49(60)39-20-23-42(45(28-39)63-30-33(3)4)55-50(61)65-51(5,6)7/h10-11,13-14,16-23,25-28,32-33H,8-9,12,15,24,29-31H2,1-7H3,(H,52,58)(H,53,59)(H,54,60)(H,55,61)(H,56,57).
What are the key properties of 6-[[4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpropoxy)benzoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]hexanoic acid?
6-[[4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpropoxy)benzoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]hexanoic acid has a molecular weight of 889.06 g/mol, XLogP of 10.71, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpropoxy)benzoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]hexanoic acid is sourced from PubChem (CID 46853282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).