(3S,4S)-N-cyclopropyl-1-[2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carbonyl]-4-(1-methylimidazol-4-yl)pyrrolidine-3-carboxamide

C21H27N5O3 — CID 138031730

IUPAC(3S,4S)-N-cyclopropyl-1-[2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carbonyl]-4-(1-methylimidazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1nc(CC2CC2)oc1C(=O)N1C[C@@H](C(=O)NC2CC2)[C@H](c2cn(C)cn2)C1
InChIInChI=1S/C21H27N5O3/c1-12-19(29-18(23-12)7-13-3-4-13)21(28)26-8-15(17-10-25(2)11-22-17)16(9-26)20(27)24-14-5-6-14/h10-11,13-16H,3-9H2,1-2H3,(H,24,27)/t15-,16-/m1/s1
InChIKeyWDOXRSIFVBKYDA-HZPDHXFCSA-N
MW397.48 g/mol
LogP1.80
Rot. Bonds6

About (3S,4S)-N-cyclopropyl-1-[2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carbonyl]-4-(1-methylimidazol-4-yl)pyrrolidine-3-carboxamide

(3S,4S)-N-cyclopropyl-1-[2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carbonyl]-4-(1-methylimidazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 138031730) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is (3S,4S)-N-cyclopropyl-1-[2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carbonyl]-4-(1-methylimidazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-cyclopropyl-1-[2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carbonyl]-4-(1-methylimidazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID138031730
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name(3S,4S)-N-cyclopropyl-1-[2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carbonyl]-4-(1-methylimidazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1nc(CC2CC2)oc1C(=O)N1C[C@@H](C(=O)NC2CC2)[C@H](c2cn(C)cn2)C1
InChIInChI=1S/C21H27N5O3/c1-12-19(29-18(23-12)7-13-3-4-13)21(28)26-8-15(17-10-25(2)11-22-17)16(9-26)20(27)24-14-5-6-14/h10-11,13-16H,3-9H2,1-2H3,(H,24,27)/t15-,16-/m1/s1
InChIKeyWDOXRSIFVBKYDA-HZPDHXFCSA-N
XLogP1.80
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-cyclopropyl-1-[2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carbonyl]-4-(1-methylimidazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-cyclopropyl-1-[2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carbonyl]-4-(1-methylimidazol-4-yl)pyrrolidine-3-carboxamide (CID 138031730) is (3S,4S)-N-cyclopropyl-1-[2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carbonyl]-4-(1-methylimidazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-cyclopropyl-1-[2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carbonyl]-4-(1-methylimidazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-cyclopropyl-1-[2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carbonyl]-4-(1-methylimidazol-4-yl)pyrrolidine-3-carboxamide is Cc1nc(CC2CC2)oc1C(=O)N1C[C@@H](C(=O)NC2CC2)[C@H](c2cn(C)cn2)C1.
What is the InChIKey of (3S,4S)-N-cyclopropyl-1-[2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carbonyl]-4-(1-methylimidazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is WDOXRSIFVBKYDA-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-12-19(29-18(23-12)7-13-3-4-13)21(28)26-8-15(17-10-25(2)11-22-17)16(9-26)20(27)24-14-5-6-14/h10-11,13-16H,3-9H2,1-2H3,(H,24,27)/t15-,16-/m1/s1.
What are the key properties of (3S,4S)-N-cyclopropyl-1-[2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carbonyl]-4-(1-methylimidazol-4-yl)pyrrolidine-3-carboxamide?
(3S,4S)-N-cyclopropyl-1-[2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carbonyl]-4-(1-methylimidazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-cyclopropyl-1-[2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carbonyl]-4-(1-methylimidazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 138031730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).