(2S)-1-[3-amino-3-(2-methoxyphenyl)propanoyl]-4-hydroxy-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pyrrolidine-2-carboxamide

C26H34N4O5 — CID 176681520

IUPAC(2S)-1-[3-amino-3-(2-methoxyphenyl)propanoyl]-4-hydroxy-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccccc1C(N)CC(=O)N1CC(O)C[C@H]1C(=O)N[C@@H](Cc1ccncc1)C(=O)C(C)C
InChIInChI=1S/C26H34N4O5/c1-16(2)25(33)21(12-17-8-10-28-11-9-17)29-26(34)22-13-18(31)15-30(22)24(32)14-20(27)19-6-4-5-7-23(19)35-3/h4-11,16,18,20-22,31H,12-15,27H2,1-3H3,(H,29,34)/t18?,20?,21-,22-/m0/s1
InChIKeyUWQDZPAGNCGONN-QJWFJBDNSA-N
MW482.58 g/mol
LogP1.39
Rot. Bonds10

About (2S)-1-[3-amino-3-(2-methoxyphenyl)propanoyl]-4-hydroxy-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[3-amino-3-(2-methoxyphenyl)propanoyl]-4-hydroxy-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 176681520) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is (2S)-1-[3-amino-3-(2-methoxyphenyl)propanoyl]-4-hydroxy-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-amino-3-(2-methoxyphenyl)propanoyl]-4-hydroxy-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID176681520
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name(2S)-1-[3-amino-3-(2-methoxyphenyl)propanoyl]-4-hydroxy-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccccc1C(N)CC(=O)N1CC(O)C[C@H]1C(=O)N[C@@H](Cc1ccncc1)C(=O)C(C)C
InChIInChI=1S/C26H34N4O5/c1-16(2)25(33)21(12-17-8-10-28-11-9-17)29-26(34)22-13-18(31)15-30(22)24(32)14-20(27)19-6-4-5-7-23(19)35-3/h4-11,16,18,20-22,31H,12-15,27H2,1-3H3,(H,29,34)/t18?,20?,21-,22-/m0/s1
InChIKeyUWQDZPAGNCGONN-QJWFJBDNSA-N
XLogP1.39
TPSA134.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide
CID 176681528
(2S,4R)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide
CID 176681498
methyl 2-[[(4S)-4-cyclohexyl-1-[(3S)-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoate
CID 176681428
(2S,4S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 176681367
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[2-(1,3-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 177375057
(4R)-4-hydroxy-1-[2-(2-methoxyphenoxy)acetyl]-N-[1-[4-(2-methylphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 54477879
(2S,4R)-4-amino-1-[3-(2-methoxyphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56716009
(3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane
CID 176681493
(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 69040594
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 164607744
(2S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 176681484
methyl 4-hydroxy-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxylate
CID 112632372

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-amino-3-(2-methoxyphenyl)propanoyl]-4-hydroxy-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[3-amino-3-(2-methoxyphenyl)propanoyl]-4-hydroxy-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pyrrolidine-2-carboxamide (CID 176681520) is (2S)-1-[3-amino-3-(2-methoxyphenyl)propanoyl]-4-hydroxy-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-amino-3-(2-methoxyphenyl)propanoyl]-4-hydroxy-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3-amino-3-(2-methoxyphenyl)propanoyl]-4-hydroxy-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pyrrolidine-2-carboxamide is COc1ccccc1C(N)CC(=O)N1CC(O)C[C@H]1C(=O)N[C@@H](Cc1ccncc1)C(=O)C(C)C.
What is the InChIKey of (2S)-1-[3-amino-3-(2-methoxyphenyl)propanoyl]-4-hydroxy-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is UWQDZPAGNCGONN-QJWFJBDNSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-16(2)25(33)21(12-17-8-10-28-11-9-17)29-26(34)22-13-18(31)15-30(22)24(32)14-20(27)19-6-4-5-7-23(19)35-3/h4-11,16,18,20-22,31H,12-15,27H2,1-3H3,(H,29,34)/t18?,20?,21-,22-/m0/s1.
What are the key properties of (2S)-1-[3-amino-3-(2-methoxyphenyl)propanoyl]-4-hydroxy-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[3-amino-3-(2-methoxyphenyl)propanoyl]-4-hydroxy-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 482.58 g/mol, XLogP of 1.39, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-amino-3-(2-methoxyphenyl)propanoyl]-4-hydroxy-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176681520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).