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

C33H41N3O10 — CID 134479996

IUPAC2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
SMILESC=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C33H41N3O10/c1-8-20-14-23(29(38)39)22(15-26(20)43-7)21-11-12-24(28(37)34-16-19-9-10-19)35-27(21)31(41)45-17-44-30(40)25(13-18(2)3)36-32(42)46-33(4,5)6/h8,11-12,14-15,18-19,25H,1,9-10,13,16-17H2,2-7H3,(H,34,37)(H,36,42)(H,38,39)/t25-/m0/s1
InChIKeyWPJBZUVCCOQHRM-VWLOTQADSA-N
MW639.70 g/mol
LogP4.84
Rot. Bonds14

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

2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid (PubChem CID 134479996) has the molecular formula C33H41N3O10 and a molecular weight of 639.70 g/mol. Its IUPAC name is 2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
PubChem CID134479996
Molecular FormulaC33H41N3O10
Molecular Weight639.70 g/mol
Exact Mass639.28
IUPAC Name2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
SMILESC=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C33H41N3O10/c1-8-20-14-23(29(38)39)22(15-26(20)43-7)21-11-12-24(28(37)34-16-19-9-10-19)35-27(21)31(41)45-17-44-30(40)25(13-18(2)3)36-32(42)46-33(4,5)6/h8,11-12,14-15,18-19,25H,1,9-10,13,16-17H2,2-7H3,(H,34,37)(H,36,42)(H,38,39)/t25-/m0/s1
InChIKeyWPJBZUVCCOQHRM-VWLOTQADSA-N
XLogP4.84
TPSA179.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.70
LogP ≤ 54.84
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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Related Compounds

2-[6-(cyclopropylmethylcarbamoyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
CID 155070301
2-[6-(cyclopropylmethylcarbamoyl)-2-[2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
CID 142339457
2-[6-(cyclopropylmethylcarbamoyl)-2-[2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypropoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
CID 155070305
2-[6-(cyclopropylmethylcarbamoyl)-2-[[(3S)-3-methylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
CID 142339456
2-[6-(cyclopropylmethylcarbamoyl)-2-(1-hydroxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
CID 156546566
2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate
CID 142339591
methyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
CID 142339605
methyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-5-methoxy-2-methylphenyl)pyridine-2-carboxylate
CID 167243253
1-[(2S)-2-amino-3-methylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 158842375
[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 142339303
(2-aminoacetyl)oxymethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 158088013
ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 134479751

Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?
The IUPAC name of 2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid (CID 134479996) is 2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid.
What is the SMILES notation for 2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?
The canonical SMILES for 2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid is C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of 2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?
The InChIKey is WPJBZUVCCOQHRM-VWLOTQADSA-N. The full InChI is InChI=1S/C33H41N3O10/c1-8-20-14-23(29(38)39)22(15-26(20)43-7)21-11-12-24(28(37)34-16-19-9-10-19)35-27(21)31(41)45-17-44-30(40)25(13-18(2)3)36-32(42)46-33(4,5)6/h8,11-12,14-15,18-19,25H,1,9-10,13,16-17H2,2-7H3,(H,34,37)(H,36,42)(H,38,39)/t25-/m0/s1.
What are the key properties of 2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?
2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid has a molecular weight of 639.70 g/mol, XLogP of 4.84, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid is sourced from PubChem (CID 134479996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).