2-[[(2S)-3-chloro-2-(4-methylpyrazol-1-yl)propyl]-[2-[[(S)-cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]amino]-N-[(R)-cyclopropyl(phenyl)methyl]acetamide

C31H38ClN5O2 — CID 98359604

IUPAC2-[[(2S)-3-chloro-2-(4-methylpyrazol-1-yl)propyl]-[2-[[(S)-cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]amino]-N-[(R)-cyclopropyl(phenyl)methyl]acetamide
SMILESCc1cnn([C@H](CCl)CN(CC(=O)N[C@H](c2ccccc2)C2CC2)CC(=O)N[C@@H](c2ccccc2)C2CC2)c1
InChIInChI=1S/C31H38ClN5O2/c1-22-17-33-37(18-22)27(16-32)19-36(20-28(38)34-30(25-12-13-25)23-8-4-2-5-9-23)21-29(39)35-31(26-14-15-26)24-10-6-3-7-11-24/h2-11,17-18,25-27,30-31H,12-16,19-21H2,1H3,(H,34,38)(H,35,39)/t27-,30-,31+/m1/s1
InChIKeySWDTXXNIWUFNNC-UPHHSBJESA-N
MW548.13 g/mol
LogP4.81
Rot. Bonds14

About 2-[[(2S)-3-chloro-2-(4-methylpyrazol-1-yl)propyl]-[2-[[(S)-cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]amino]-N-[(R)-cyclopropyl(phenyl)methyl]acetamide

2-[[(2S)-3-chloro-2-(4-methylpyrazol-1-yl)propyl]-[2-[[(S)-cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]amino]-N-[(R)-cyclopropyl(phenyl)methyl]acetamide (PubChem CID 98359604) has the molecular formula C31H38ClN5O2 and a molecular weight of 548.13 g/mol. Its IUPAC name is 2-[[(2S)-3-chloro-2-(4-methylpyrazol-1-yl)propyl]-[2-[[(S)-cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]amino]-N-[(R)-cyclopropyl(phenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[(2S)-3-chloro-2-(4-methylpyrazol-1-yl)propyl]-[2-[[(S)-cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]amino]-N-[(R)-cyclopropyl(phenyl)methyl]acetamide
PubChem CID98359604
Molecular FormulaC31H38ClN5O2
Molecular Weight548.13 g/mol
Exact Mass547.27
IUPAC Name2-[[(2S)-3-chloro-2-(4-methylpyrazol-1-yl)propyl]-[2-[[(S)-cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]amino]-N-[(R)-cyclopropyl(phenyl)methyl]acetamide
SMILESCc1cnn([C@H](CCl)CN(CC(=O)N[C@H](c2ccccc2)C2CC2)CC(=O)N[C@@H](c2ccccc2)C2CC2)c1
InChIInChI=1S/C31H38ClN5O2/c1-22-17-33-37(18-22)27(16-32)19-36(20-28(38)34-30(25-12-13-25)23-8-4-2-5-9-23)21-29(39)35-31(26-14-15-26)24-10-6-3-7-11-24/h2-11,17-18,25-27,30-31H,12-16,19-21H2,1H3,(H,34,38)(H,35,39)/t27-,30-,31+/m1/s1
InChIKeySWDTXXNIWUFNNC-UPHHSBJESA-N
XLogP4.81
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.13
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-chloro-2-(4-methylpyrazol-1-yl)propyl]-[2-[[(S)-cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]amino]-N-[(R)-cyclopropyl(phenyl)methyl]acetamide?
The IUPAC name of 2-[[(2S)-3-chloro-2-(4-methylpyrazol-1-yl)propyl]-[2-[[(S)-cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]amino]-N-[(R)-cyclopropyl(phenyl)methyl]acetamide (CID 98359604) is 2-[[(2S)-3-chloro-2-(4-methylpyrazol-1-yl)propyl]-[2-[[(S)-cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]amino]-N-[(R)-cyclopropyl(phenyl)methyl]acetamide.
What is the SMILES notation for 2-[[(2S)-3-chloro-2-(4-methylpyrazol-1-yl)propyl]-[2-[[(S)-cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]amino]-N-[(R)-cyclopropyl(phenyl)methyl]acetamide?
The canonical SMILES for 2-[[(2S)-3-chloro-2-(4-methylpyrazol-1-yl)propyl]-[2-[[(S)-cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]amino]-N-[(R)-cyclopropyl(phenyl)methyl]acetamide is Cc1cnn([C@H](CCl)CN(CC(=O)N[C@H](c2ccccc2)C2CC2)CC(=O)N[C@@H](c2ccccc2)C2CC2)c1.
What is the InChIKey of 2-[[(2S)-3-chloro-2-(4-methylpyrazol-1-yl)propyl]-[2-[[(S)-cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]amino]-N-[(R)-cyclopropyl(phenyl)methyl]acetamide?
The InChIKey is SWDTXXNIWUFNNC-UPHHSBJESA-N. The full InChI is InChI=1S/C31H38ClN5O2/c1-22-17-33-37(18-22)27(16-32)19-36(20-28(38)34-30(25-12-13-25)23-8-4-2-5-9-23)21-29(39)35-31(26-14-15-26)24-10-6-3-7-11-24/h2-11,17-18,25-27,30-31H,12-16,19-21H2,1H3,(H,34,38)(H,35,39)/t27-,30-,31+/m1/s1.
What are the key properties of 2-[[(2S)-3-chloro-2-(4-methylpyrazol-1-yl)propyl]-[2-[[(S)-cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]amino]-N-[(R)-cyclopropyl(phenyl)methyl]acetamide?
2-[[(2S)-3-chloro-2-(4-methylpyrazol-1-yl)propyl]-[2-[[(S)-cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]amino]-N-[(R)-cyclopropyl(phenyl)methyl]acetamide has a molecular weight of 548.13 g/mol, XLogP of 4.81, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-chloro-2-(4-methylpyrazol-1-yl)propyl]-[2-[[(S)-cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]amino]-N-[(R)-cyclopropyl(phenyl)methyl]acetamide is sourced from PubChem (CID 98359604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).