(2R,5S)-N-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide

C29H35N5O4 — CID 162292400

IUPAC(2R,5S)-N-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide
SMILESC[C@H](CC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2cn[nH]c12
InChIInChI=1S/C29H35N5O4/c1-20(29(38)30-18-22-10-7-11-23-19-31-33-28(22)23)16-25(35)24(17-27(37)34-14-5-6-15-34)32-26(36)13-12-21-8-3-2-4-9-21/h2-4,7-11,19-20,24H,5-6,12-18H2,1H3,(H,30,38)(H,31,33)(H,32,36)/t20-,24+/m1/s1
InChIKeyXLEIMDJPYPGVHM-YKSBVNFPSA-N
MW517.63 g/mol
LogP2.90
Rot. Bonds12

About (2R,5S)-N-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide

(2R,5S)-N-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide (PubChem CID 162292400) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is (2R,5S)-N-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide.

Molecular Properties

Compound Name(2R,5S)-N-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide
PubChem CID162292400
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC Name(2R,5S)-N-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide
SMILESC[C@H](CC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2cn[nH]c12
InChIInChI=1S/C29H35N5O4/c1-20(29(38)30-18-22-10-7-11-23-19-31-33-28(22)23)16-25(35)24(17-27(37)34-14-5-6-15-34)32-26(36)13-12-21-8-3-2-4-9-21/h2-4,7-11,19-20,24H,5-6,12-18H2,1H3,(H,30,38)(H,31,33)(H,32,36)/t20-,24+/m1/s1
InChIKeyXLEIMDJPYPGVHM-YKSBVNFPSA-N
XLogP2.90
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-(azetidin-1-yl)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)butanamide
CID 162663520
(2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide
CID 158584949
(2R,5S)-N-[(3-aminophenyl)methyl]-2-methyl-7-[(2S)-2-methylpiperidin-1-yl]-4,7-dioxo-5-(3-phenylpropanoylamino)heptanamide
CID 159021390
N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-3-phenylpropanamide
CID 110351597
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide
CID 110347374
1-(azocan-1-yl)-3-methyl-5-phenylpentan-1-one
CID 71882918
N-[1-[(3-aminophenyl)methylamino]-1-oxopropan-2-yl]-4-(2-methylpiperidin-1-yl)-4-oxo-2-(3-phenylpropanoylamino)butanamide
CID 155164543
N-[[3-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]methyl]-3-(1H-pyrazol-4-yl)propanamide
CID 159166620
3-(2-aminophenyl)-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)propanamide
CID 120610126
(2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide
CID 90665968
(2S)-N-[(2S)-1-[[5-[2-[2-[[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]-1H-indol-7-yl]methylamino]-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide
CID 155179513
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide?
The IUPAC name of (2R,5S)-N-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide (CID 162292400) is (2R,5S)-N-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide.
What is the SMILES notation for (2R,5S)-N-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide?
The canonical SMILES for (2R,5S)-N-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide is C[C@H](CC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2cn[nH]c12.
What is the InChIKey of (2R,5S)-N-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide?
The InChIKey is XLEIMDJPYPGVHM-YKSBVNFPSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-20(29(38)30-18-22-10-7-11-23-19-31-33-28(22)23)16-25(35)24(17-27(37)34-14-5-6-15-34)32-26(36)13-12-21-8-3-2-4-9-21/h2-4,7-11,19-20,24H,5-6,12-18H2,1H3,(H,30,38)(H,31,33)(H,32,36)/t20-,24+/m1/s1.
What are the key properties of (2R,5S)-N-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide?
(2R,5S)-N-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide has a molecular weight of 517.63 g/mol, XLogP of 2.90, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide is sourced from PubChem (CID 162292400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).