(3S)-N-[4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide

C27H29N3O3 — CID 66939400

IUPAC(3S)-N-[4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide
SMILESO=C(Nc1ccc(C[C@@H]2CC[C@H](C(O)c3ccccc3)N2)cc1)[C@@H]1CCc2cccc(=O)n21
InChIInChI=1S/C27H29N3O3/c31-25-8-4-7-22-14-16-24(30(22)25)27(33)29-20-11-9-18(10-12-20)17-21-13-15-23(28-21)26(32)19-5-2-1-3-6-19/h1-12,21,23-24,26,28,32H,13-17H2,(H,29,33)/t21-,23+,24-,26?/m0/s1
InChIKeyOZXUSBILVIKYQB-QNBLSIEGSA-N
MW443.55 g/mol
LogP3.37
Rot. Bonds6

About (3S)-N-[4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide

(3S)-N-[4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide (PubChem CID 66939400) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is (3S)-N-[4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide
PubChem CID66939400
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name(3S)-N-[4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide
SMILESO=C(Nc1ccc(C[C@@H]2CC[C@H](C(O)c3ccccc3)N2)cc1)[C@@H]1CCc2cccc(=O)n21
InChIInChI=1S/C27H29N3O3/c31-25-8-4-7-22-14-16-24(30(22)25)27(33)29-20-11-9-18(10-12-20)17-21-13-15-23(28-21)26(32)19-5-2-1-3-6-19/h1-12,21,23-24,26,28,32H,13-17H2,(H,29,33)/t21-,23+,24-,26?/m0/s1
InChIKeyOZXUSBILVIKYQB-QNBLSIEGSA-N
XLogP3.37
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[(5S)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 156758057
N-[4-[[(2R,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 156535534
(6R)-N-[4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]phenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carboxamide
CID 70792360
CID 164549599
CID 164549599
(6S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;methane
CID 159663576
[(2R)-5-[(4-aminophenyl)methyl]pyrrolidin-2-yl]-phenylmethanol
CID 144715838
(2S)-N-[4-[[(2S)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(3-methyl-1,2,4-triazol-1-yl)propanamide
CID 146321118
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]acetamide
CID 76637895
(6S)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 139318199
[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 50997467
8-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 77441310
[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone
CID 67972238

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide?
The IUPAC name of (3S)-N-[4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide (CID 66939400) is (3S)-N-[4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide is O=C(Nc1ccc(C[C@@H]2CC[C@H](C(O)c3ccccc3)N2)cc1)[C@@H]1CCc2cccc(=O)n21.
What is the InChIKey of (3S)-N-[4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide?
The InChIKey is OZXUSBILVIKYQB-QNBLSIEGSA-N. The full InChI is InChI=1S/C27H29N3O3/c31-25-8-4-7-22-14-16-24(30(22)25)27(33)29-20-11-9-18(10-12-20)17-21-13-15-23(28-21)26(32)19-5-2-1-3-6-19/h1-12,21,23-24,26,28,32H,13-17H2,(H,29,33)/t21-,23+,24-,26?/m0/s1.
What are the key properties of (3S)-N-[4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide?
(3S)-N-[4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide is sourced from PubChem (CID 66939400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).