1-[(2S)-2-[(2S)-2-(1,3-benzoxazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one

C27H29N3O4 — CID 10253680

IUPAC1-[(2S)-2-[(2S)-2-(1,3-benzoxazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C(c1nc2ccccc2o1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIInChI=1S/C27H29N3O4/c31-24(16-6-11-19-9-2-1-3-10-19)29-17-8-14-22(29)27(33)30-18-7-13-21(30)25(32)26-28-20-12-4-5-15-23(20)34-26/h1-5,9-10,12,15,21-22H,6-8,11,13-14,16-18H2/t21-,22-/m0/s1
InChIKeyBFLXWADMOLPRJX-VXKWHMMOSA-N
MW459.55 g/mol
LogP4.02
Rot. Bonds7

About 1-[(2S)-2-[(2S)-2-(1,3-benzoxazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one

1-[(2S)-2-[(2S)-2-(1,3-benzoxazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 10253680) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[(2S)-2-[(2S)-2-(1,3-benzoxazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(2S)-2-(1,3-benzoxazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID10253680
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name1-[(2S)-2-[(2S)-2-(1,3-benzoxazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C(c1nc2ccccc2o1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIInChI=1S/C27H29N3O4/c31-24(16-6-11-19-9-2-1-3-10-19)29-17-8-14-22(29)27(33)30-18-7-13-21(30)25(32)26-28-20-12-4-5-15-23(20)34-26/h1-5,9-10,12,15,21-22H,6-8,11,13-14,16-18H2/t21-,22-/m0/s1
InChIKeyBFLXWADMOLPRJX-VXKWHMMOSA-N
XLogP4.02
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

BI 99179
CID 51346964
Benzoxazole, 2-(phenylmethyl)-
CID 16179
Benzoxazole, 2-phenyl-
CID 70030
4,4'-Bis(2-benzoxazolyl)stilbene
CID 73744
Benzoxazole, 2,2'-(1,2-ethenediyl)bis(5-methyl-
CID 5332173
3,3'-Diethyloxacarbocyanine iodide
CID 6538326
3,3'-Diethyloxadicarbocyanine iodide
CID 5702692
N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide
CID 25134267
Tripeptide-based inhibitor, 14n
CID 9830622
Tripeptide-based inhibitor, 14m
CID 9917190
(2S)-N-[1-(1,3-benzoxazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646601
{4-[4-(1,3-Benzoxazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}(1-hydroxycyclopropyl)methanone
CID 117631954

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2S)-2-(1,3-benzoxazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(2S)-2-[(2S)-2-(1,3-benzoxazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 10253680) is 1-[(2S)-2-[(2S)-2-(1,3-benzoxazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(2S)-2-(1,3-benzoxazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(2S)-2-[(2S)-2-(1,3-benzoxazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one is O=C(c1nc2ccccc2o1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1.
What is the InChIKey of 1-[(2S)-2-[(2S)-2-(1,3-benzoxazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is BFLXWADMOLPRJX-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H29N3O4/c31-24(16-6-11-19-9-2-1-3-10-19)29-17-8-14-22(29)27(33)30-18-7-13-21(30)25(32)26-28-20-12-4-5-15-23(20)34-26/h1-5,9-10,12,15,21-22H,6-8,11,13-14,16-18H2/t21-,22-/m0/s1.
What are the key properties of 1-[(2S)-2-[(2S)-2-(1,3-benzoxazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[(2S)-2-[(2S)-2-(1,3-benzoxazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 459.55 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2S)-2-(1,3-benzoxazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 10253680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).