(2S,4S)-N-[4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropylpyrrolidine-2-carboxamide

C23H32N4O4 — CID 162695747

IUPAC(2S,4S)-N-[4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropylpyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1)C(O)C(C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H](C2CC2)CN1
InChIInChI=1S/C23H32N4O4/c28-20(23(31)26-12-14-4-2-1-3-5-14)18(10-16-8-9-24-21(16)29)27-22(30)19-11-17(13-25-19)15-6-7-15/h1-5,15-20,25,28H,6-13H2,(H,24,29)(H,26,31)(H,27,30)/t16-,17+,18?,19-,20?/m0/s1
InChIKeyPEATVBPYOFSGRP-LKXUXUIPSA-N
MW428.53 g/mol
LogP0.06
Rot. Bonds9

About (2S,4S)-N-[4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropylpyrrolidine-2-carboxamide

(2S,4S)-N-[4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropylpyrrolidine-2-carboxamide (PubChem CID 162695747) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is (2S,4S)-N-[4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropylpyrrolidine-2-carboxamide
PubChem CID162695747
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name(2S,4S)-N-[4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropylpyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1)C(O)C(C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H](C2CC2)CN1
InChIInChI=1S/C23H32N4O4/c28-20(23(31)26-12-14-4-2-1-3-5-14)18(10-16-8-9-24-21(16)29)27-22(30)19-11-17(13-25-19)15-6-7-15/h1-5,15-20,25,28H,6-13H2,(H,24,29)(H,26,31)(H,27,30)/t16-,17+,18?,19-,20?/m0/s1
InChIKeyPEATVBPYOFSGRP-LKXUXUIPSA-N
XLogP0.06
TPSA119.56 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-amino-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
CID 162695553
(2S,4S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 169081468
(3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 175890584
(7S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide
CID 166936838
2-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]benzoic acid
CID 175424458
(2S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 163514518
(6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-pyridin-3-ylbutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 162695761
(2S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylpropanoylamino)pentanamide
CID 164532071
(3S)-N-benzyl-3-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
CID 155515803
N-benzyl-3-cyclopropyl-2,3-dihydroxypropanamide
CID 70849144
(2S,4R)-N-benzyl-4-hydroxypyrrolidine-2-carboxamide
CID 15482052
1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid
CID 162685345

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropylpyrrolidine-2-carboxamide (CID 162695747) is (2S,4S)-N-[4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropylpyrrolidine-2-carboxamide is O=C(NCc1ccccc1)C(O)C(C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H](C2CC2)CN1.
What is the InChIKey of (2S,4S)-N-[4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropylpyrrolidine-2-carboxamide?
The InChIKey is PEATVBPYOFSGRP-LKXUXUIPSA-N. The full InChI is InChI=1S/C23H32N4O4/c28-20(23(31)26-12-14-4-2-1-3-5-14)18(10-16-8-9-24-21(16)29)27-22(30)19-11-17(13-25-19)15-6-7-15/h1-5,15-20,25,28H,6-13H2,(H,24,29)(H,26,31)(H,27,30)/t16-,17+,18?,19-,20?/m0/s1.
What are the key properties of (2S,4S)-N-[4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropylpyrrolidine-2-carboxamide?
(2S,4S)-N-[4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropylpyrrolidine-2-carboxamide has a molecular weight of 428.53 g/mol, XLogP of 0.06, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropylpyrrolidine-2-carboxamide is sourced from PubChem (CID 162695747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).