(2S)-2-[(7-cyclohexyl-6-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid

C30H29N5O3 — CID 15958111

IUPAC(2S)-2-[(7-cyclohexyl-6-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cnn2c(C3CCCCC3)c(-c3ccccc3)cnc12
InChIInChI=1S/C30H29N5O3/c36-29(34-26(30(37)38)15-21-16-31-25-14-8-7-13-22(21)25)24-18-33-35-27(20-11-5-2-6-12-20)23(17-32-28(24)35)19-9-3-1-4-10-19/h1,3-4,7-10,13-14,16-18,20,26,31H,2,5-6,11-12,15H2,(H,34,36)(H,37,38)/t26-/m0/s1
InChIKeyLBBUSCQDSDPCMY-SANMLTNESA-N
MW507.59 g/mol
LogP5.35
Rot. Bonds7

About (2S)-2-[(7-cyclohexyl-6-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[(7-cyclohexyl-6-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 15958111) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is (2S)-2-[(7-cyclohexyl-6-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(7-cyclohexyl-6-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID15958111
Molecular FormulaC30H29N5O3
Molecular Weight507.59 g/mol
Exact Mass507.23
IUPAC Name(2S)-2-[(7-cyclohexyl-6-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cnn2c(C3CCCCC3)c(-c3ccccc3)cnc12
InChIInChI=1S/C30H29N5O3/c36-29(34-26(30(37)38)15-21-16-31-25-14-8-7-13-22(21)25)24-18-33-35-27(20-11-5-2-6-12-20)23(17-32-28(24)35)19-9-3-1-4-10-19/h1,3-4,7-10,13-14,16-18,20,26,31H,2,5-6,11-12,15H2,(H,34,36)(H,37,38)/t26-/m0/s1
InChIKeyLBBUSCQDSDPCMY-SANMLTNESA-N
XLogP5.35
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-cyclohexyl-6-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[(7-cyclohexyl-6-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 15958111) is (2S)-2-[(7-cyclohexyl-6-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(7-cyclohexyl-6-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(7-cyclohexyl-6-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cnn2c(C3CCCCC3)c(-c3ccccc3)cnc12.
What is the InChIKey of (2S)-2-[(7-cyclohexyl-6-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is LBBUSCQDSDPCMY-SANMLTNESA-N. The full InChI is InChI=1S/C30H29N5O3/c36-29(34-26(30(37)38)15-21-16-31-25-14-8-7-13-22(21)25)24-18-33-35-27(20-11-5-2-6-12-20)23(17-32-28(24)35)19-9-3-1-4-10-19/h1,3-4,7-10,13-14,16-18,20,26,31H,2,5-6,11-12,15H2,(H,34,36)(H,37,38)/t26-/m0/s1.
What are the key properties of (2S)-2-[(7-cyclohexyl-6-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[(7-cyclohexyl-6-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 507.59 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-cyclohexyl-6-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 15958111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).