sodium 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]indol-1-yl]acetate

C35H40N3NaO7 — CID 139687125

IUPACsodium 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]indol-1-yl]acetate
SMILESCOc1cc(C)cc(OC)c1CCCCCNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1cc2ccccc2n1CC(=O)[O-].[Na+]
InChIInChI=1S/C35H41N3O7.Na/c1-24-18-31(43-2)27(32(19-24)44-3)15-8-5-11-17-36-34(41)28(23-45-22-25-12-6-4-7-13-25)37-35(42)30-20-26-14-9-10-16-29(26)38(30)21-33(39)40;/h4,6-7,9-10,12-14,16,18-20,28H,5,8,11,15,17,21-23H2,1-3H3,(H,36,41)(H,37,42)(H,39,40);/q;+1/p-1/t28-;/m1./s1
InChIKeyAPAPVQADLXSAAH-LNLSOMNWSA-M
MW637.71 g/mol
LogP0.57
Rot. Bonds17

About sodium 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]indol-1-yl]acetate

sodium 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]indol-1-yl]acetate (PubChem CID 139687125) has the molecular formula C35H40N3NaO7 and a molecular weight of 637.71 g/mol. Its IUPAC name is sodium 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]indol-1-yl]acetate.

Molecular Properties

Compound Namesodium 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]indol-1-yl]acetate
PubChem CID139687125
Molecular FormulaC35H40N3NaO7
Molecular Weight637.71 g/mol
Exact Mass637.28
IUPAC Namesodium 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]indol-1-yl]acetate
SMILESCOc1cc(C)cc(OC)c1CCCCCNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1cc2ccccc2n1CC(=O)[O-].[Na+]
InChIInChI=1S/C35H41N3O7.Na/c1-24-18-31(43-2)27(32(19-24)44-3)15-8-5-11-17-36-34(41)28(23-45-22-25-12-6-4-7-13-25)37-35(42)30-20-26-14-9-10-16-29(26)38(30)21-33(39)40;/h4,6-7,9-10,12-14,16,18-20,28H,5,8,11,15,17,21-23H2,1-3H3,(H,36,41)(H,37,42)(H,39,40);/q;+1/p-1/t28-;/m1./s1
InChIKeyAPAPVQADLXSAAH-LNLSOMNWSA-M
XLogP0.57
TPSA130.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.71
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]indol-1-yl]acetate?
The IUPAC name of sodium 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]indol-1-yl]acetate (CID 139687125) is sodium 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]indol-1-yl]acetate.
What is the SMILES notation for sodium 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]indol-1-yl]acetate?
The canonical SMILES for sodium 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]indol-1-yl]acetate is COc1cc(C)cc(OC)c1CCCCCNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1cc2ccccc2n1CC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]indol-1-yl]acetate?
The InChIKey is APAPVQADLXSAAH-LNLSOMNWSA-M. The full InChI is InChI=1S/C35H41N3O7.Na/c1-24-18-31(43-2)27(32(19-24)44-3)15-8-5-11-17-36-34(41)28(23-45-22-25-12-6-4-7-13-25)37-35(42)30-20-26-14-9-10-16-29(26)38(30)21-33(39)40;/h4,6-7,9-10,12-14,16,18-20,28H,5,8,11,15,17,21-23H2,1-3H3,(H,36,41)(H,37,42)(H,39,40);/q;+1/p-1/t28-;/m1./s1.
What are the key properties of sodium 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]indol-1-yl]acetate?
sodium 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]indol-1-yl]acetate has a molecular weight of 637.71 g/mol, XLogP of 0.57, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]indol-1-yl]acetate is sourced from PubChem (CID 139687125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).