cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-methoxyphenyl]cyclopropane-1-carboxylic acid

C29H34N2O4 — CID 155451527

IUPACcis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-methoxyphenyl]cyclopropane-1-carboxylic acid
SMILESCC[C@H](C)n1c(CCCc2ccccc2)ccc1C(=O)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1OC
InChIInChI=1S/C29H34N2O4/c1-4-19(2)31-22(12-8-11-20-9-6-5-7-10-20)14-15-26(31)28(32)30-25-17-21(13-16-27(25)35-3)23-18-24(23)29(33)34/h5-7,9-10,13-17,19,23-24H,4,8,11-12,18H2,1-3H3,(H,30,32)(H,33,34)/t19-,23+,24+/m0/s1
InChIKeyMTOPCEMRWCARNL-WUMKDDEVSA-N
MW474.60 g/mol
LogP6.08
Rot. Bonds11

About cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-methoxyphenyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-methoxyphenyl]cyclopropane-1-carboxylic acid (PubChem CID 155451527) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-methoxyphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-methoxyphenyl]cyclopropane-1-carboxylic acid
PubChem CID155451527
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Namecis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-methoxyphenyl]cyclopropane-1-carboxylic acid
SMILESCC[C@H](C)n1c(CCCc2ccccc2)ccc1C(=O)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1OC
InChIInChI=1S/C29H34N2O4/c1-4-19(2)31-22(12-8-11-20-9-6-5-7-10-20)14-15-26(31)28(32)30-25-17-21(13-16-27(25)35-3)23-18-24(23)29(33)34/h5-7,9-10,13-17,19,23-24H,4,8,11-12,18H2,1-3H3,(H,30,32)(H,33,34)/t19-,23+,24+/m0/s1
InChIKeyMTOPCEMRWCARNL-WUMKDDEVSA-N
XLogP6.08
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-methoxyphenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-methoxyphenyl]cyclopropane-1-carboxylic acid (CID 155451527) is cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-methoxyphenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-methoxyphenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-methoxyphenyl]cyclopropane-1-carboxylic acid is CC[C@H](C)n1c(CCCc2ccccc2)ccc1C(=O)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1OC.
What is the InChIKey of cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-methoxyphenyl]cyclopropane-1-carboxylic acid?
The InChIKey is MTOPCEMRWCARNL-WUMKDDEVSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-4-19(2)31-22(12-8-11-20-9-6-5-7-10-20)14-15-26(31)28(32)30-25-17-21(13-16-27(25)35-3)23-18-24(23)29(33)34/h5-7,9-10,13-17,19,23-24H,4,8,11-12,18H2,1-3H3,(H,30,32)(H,33,34)/t19-,23+,24+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-methoxyphenyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-methoxyphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 474.60 g/mol, XLogP of 6.08, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-methoxyphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155451527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).