(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)naphthalen-1-yl]methyl]pyrrolidine-2-carboxamide

C27H33N5O4 — CID 170984299

IUPAC(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)naphthalen-1-yl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2ccn[nH]2)c2ccccc12)C(C)(C)C
InChIInChI=1S/C27H33N5O4/c1-16(33)30-24(27(2,3)4)26(36)32-15-18(34)13-23(32)25(35)28-14-17-9-10-21(22-11-12-29-31-22)20-8-6-5-7-19(17)20/h5-12,18,23-24,34H,13-15H2,1-4H3,(H,28,35)(H,29,31)(H,30,33)/t18-,23+,24-/m1/s1
InChIKeySURFMMPUSCEGRF-PUZWTLIVSA-N
MW491.59 g/mol
LogP2.36
Rot. Bonds6

About (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)naphthalen-1-yl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)naphthalen-1-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170984299) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)naphthalen-1-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)naphthalen-1-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID170984299
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)naphthalen-1-yl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2ccn[nH]2)c2ccccc12)C(C)(C)C
InChIInChI=1S/C27H33N5O4/c1-16(33)30-24(27(2,3)4)26(36)32-15-18(34)13-23(32)25(35)28-14-17-9-10-21(22-11-12-29-31-22)20-8-6-5-7-19(17)20/h5-12,18,23-24,34H,13-15H2,1-4H3,(H,28,35)(H,29,31)(H,30,33)/t18-,23+,24-/m1/s1
InChIKeySURFMMPUSCEGRF-PUZWTLIVSA-N
XLogP2.36
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)naphthalen-1-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)naphthalen-1-yl]methyl]pyrrolidine-2-carboxamide (CID 170984299) is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)naphthalen-1-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)naphthalen-1-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)naphthalen-1-yl]methyl]pyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2ccn[nH]2)c2ccccc12)C(C)(C)C.
What is the InChIKey of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)naphthalen-1-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is SURFMMPUSCEGRF-PUZWTLIVSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-16(33)30-24(27(2,3)4)26(36)32-15-18(34)13-23(32)25(35)28-14-17-9-10-21(22-11-12-29-31-22)20-8-6-5-7-19(17)20/h5-12,18,23-24,34H,13-15H2,1-4H3,(H,28,35)(H,29,31)(H,30,33)/t18-,23+,24-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)naphthalen-1-yl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)naphthalen-1-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 2.36, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)naphthalen-1-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170984299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).