2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid

C33H41N3O10 — CID 134479541

IUPAC2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
SMILESC=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1OC
InChIInChI=1S/C33H41N3O10/c1-9-20-14-23(29(38)39)22(15-25(20)43-8)21-12-13-24(28(37)34-16-19-10-11-19)35-27(21)31(41)45-18(4)44-30(40)26(17(2)3)36-32(42)46-33(5,6)7/h9,12-15,17-19,26H,1,10-11,16H2,2-8H3,(H,34,37)(H,36,42)(H,38,39)/t18?,26-/m0/s1
InChIKeyOPDLDMXFFRMBDL-IHZSNKTASA-N
MW639.70 g/mol
LogP4.83
Rot. Bonds13

About 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid

2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid (PubChem CID 134479541) has the molecular formula C33H41N3O10 and a molecular weight of 639.70 g/mol. Its IUPAC name is 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
PubChem CID134479541
Molecular FormulaC33H41N3O10
Molecular Weight639.70 g/mol
Exact Mass639.28
IUPAC Name2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
SMILESC=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1OC
InChIInChI=1S/C33H41N3O10/c1-9-20-14-23(29(38)39)22(15-25(20)43-8)21-12-13-24(28(37)34-16-19-10-11-19)35-27(21)31(41)45-18(4)44-30(40)26(17(2)3)36-32(42)46-33(5,6)7/h9,12-15,17-19,26H,1,10-11,16H2,2-8H3,(H,34,37)(H,36,42)(H,38,39)/t18?,26-/m0/s1
InChIKeyOPDLDMXFFRMBDL-IHZSNKTASA-N
XLogP4.83
TPSA179.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.70
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?
The IUPAC name of 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid (CID 134479541) is 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid.
What is the SMILES notation for 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?
The canonical SMILES for 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid is C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1OC.
What is the InChIKey of 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?
The InChIKey is OPDLDMXFFRMBDL-IHZSNKTASA-N. The full InChI is InChI=1S/C33H41N3O10/c1-9-20-14-23(29(38)39)22(15-25(20)43-8)21-12-13-24(28(37)34-16-19-10-11-19)35-27(21)31(41)45-18(4)44-30(40)26(17(2)3)36-32(42)46-33(5,6)7/h9,12-15,17-19,26H,1,10-11,16H2,2-8H3,(H,34,37)(H,36,42)(H,38,39)/t18?,26-/m0/s1.
What are the key properties of 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?
2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid has a molecular weight of 639.70 g/mol, XLogP of 4.83, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid is sourced from PubChem (CID 134479541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).