N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide

C26H38N4O5 — CID 143294762

IUPACN-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide
SMILESCOc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)CN2CCCC2=O)C2CC2)C(C)C)cc1O
InChIInChI=1S/C26H38N4O5/c1-17(2)29(26(34)18-6-9-23(35-3)22(31)11-18)14-19-12-27-13-20(19)15-30(21-7-8-21)25(33)16-28-10-4-5-24(28)32/h6,9,11,17,19-21,27,31H,4-5,7-8,10,12-16H2,1-3H3/t19-,20-/m0/s1
InChIKeyNVQKZMICXXKLBJ-PMACEKPBSA-N
MW486.61 g/mol
LogP1.70
Rot. Bonds10

About N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide

N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide (PubChem CID 143294762) has the molecular formula C26H38N4O5 and a molecular weight of 486.61 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide
PubChem CID143294762
Molecular FormulaC26H38N4O5
Molecular Weight486.61 g/mol
Exact Mass486.28
IUPAC NameN-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide
SMILESCOc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)CN2CCCC2=O)C2CC2)C(C)C)cc1O
InChIInChI=1S/C26H38N4O5/c1-17(2)29(26(34)18-6-9-23(35-3)22(31)11-18)14-19-12-27-13-20(19)15-30(21-7-8-21)25(33)16-28-10-4-5-24(28)32/h6,9,11,17,19-21,27,31H,4-5,7-8,10,12-16H2,1-3H3/t19-,20-/m0/s1
InChIKeyNVQKZMICXXKLBJ-PMACEKPBSA-N
XLogP1.70
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide?
The IUPAC name of N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide (CID 143294762) is N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide is COc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)CN2CCCC2=O)C2CC2)C(C)C)cc1O.
What is the InChIKey of N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide?
The InChIKey is NVQKZMICXXKLBJ-PMACEKPBSA-N. The full InChI is InChI=1S/C26H38N4O5/c1-17(2)29(26(34)18-6-9-23(35-3)22(31)11-18)14-19-12-27-13-20(19)15-30(21-7-8-21)25(33)16-28-10-4-5-24(28)32/h6,9,11,17,19-21,27,31H,4-5,7-8,10,12-16H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide?
N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide has a molecular weight of 486.61 g/mol, XLogP of 1.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 143294762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).