(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[2-(3-methoxyphenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide

C26H36N6O4 — CID 163724112

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[2-(3-methoxyphenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(-n2nccc2NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C2CCCCC2)c1
InChIInChI=1S/C26H36N6O4/c1-17(27)24(33)30-23(18-8-4-3-5-9-18)26(35)31-15-7-12-21(31)25(34)29-22-13-14-28-32(22)19-10-6-11-20(16-19)36-2/h6,10-11,13-14,16-18,21,23H,3-5,7-9,12,15,27H2,1-2H3,(H,29,34)(H,30,33)/t17-,21-,23-/m0/s1
InChIKeyKUCSQQWDPZHOPE-HYVJGQCMSA-N
MW496.61 g/mol
LogP2.22
Rot. Bonds8

About (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[2-(3-methoxyphenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[2-(3-methoxyphenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 163724112) has the molecular formula C26H36N6O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[2-(3-methoxyphenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[2-(3-methoxyphenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
PubChem CID163724112
Molecular FormulaC26H36N6O4
Molecular Weight496.61 g/mol
Exact Mass496.28
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[2-(3-methoxyphenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(-n2nccc2NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C2CCCCC2)c1
InChIInChI=1S/C26H36N6O4/c1-17(27)24(33)30-23(18-8-4-3-5-9-18)26(35)31-15-7-12-21(31)25(34)29-22-13-14-28-32(22)19-10-6-11-20(16-19)36-2/h6,10-11,13-14,16-18,21,23H,3-5,7-9,12,15,27H2,1-2H3,(H,29,34)(H,30,33)/t17-,21-,23-/m0/s1
InChIKeyKUCSQQWDPZHOPE-HYVJGQCMSA-N
XLogP2.22
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[2-(3-methoxyphenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[2-(3-methoxyphenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[2-(3-methoxyphenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide (CID 163724112) is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[2-(3-methoxyphenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[2-(3-methoxyphenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[2-(3-methoxyphenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide is COc1cccc(-n2nccc2NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C2CCCCC2)c1.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[2-(3-methoxyphenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is KUCSQQWDPZHOPE-HYVJGQCMSA-N. The full InChI is InChI=1S/C26H36N6O4/c1-17(27)24(33)30-23(18-8-4-3-5-9-18)26(35)31-15-7-12-21(31)25(34)29-22-13-14-28-32(22)19-10-6-11-20(16-19)36-2/h6,10-11,13-14,16-18,21,23H,3-5,7-9,12,15,27H2,1-2H3,(H,29,34)(H,30,33)/t17-,21-,23-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[2-(3-methoxyphenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[2-(3-methoxyphenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[2-(3-methoxyphenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163724112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).