2-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]benzoic acid

C27H33N3O6 — CID 175424458

IUPAC2-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)NC(C[C@@H]1CCNC1=O)C(C(=O)NCc1ccccc1)c1ccccc1C(=O)O
InChIInChI=1S/C27H33N3O6/c1-27(2,3)36-26(35)30-21(15-18-13-14-28-23(18)31)22(19-11-7-8-12-20(19)25(33)34)24(32)29-16-17-9-5-4-6-10-17/h4-12,18,21-22H,13-16H2,1-3H3,(H,28,31)(H,29,32)(H,30,35)(H,33,34)/t18-,21?,22?/m0/s1
InChIKeyXIGJUGIOSXRILQ-XTWGIRIWSA-N
MW495.58 g/mol
LogP3.20
Rot. Bonds9

About 2-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]benzoic acid

2-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]benzoic acid (PubChem CID 175424458) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]benzoic acid
PubChem CID175424458
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Name2-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)NC(C[C@@H]1CCNC1=O)C(C(=O)NCc1ccccc1)c1ccccc1C(=O)O
InChIInChI=1S/C27H33N3O6/c1-27(2,3)36-26(35)30-21(15-18-13-14-28-23(18)31)22(19-11-7-8-12-20(19)25(33)34)24(32)29-16-17-9-5-4-6-10-17/h4-12,18,21-22H,13-16H2,1-3H3,(H,28,31)(H,29,32)(H,30,35)(H,33,34)/t18-,21?,22?/m0/s1
InChIKeyXIGJUGIOSXRILQ-XTWGIRIWSA-N
XLogP3.20
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[3-hydroxy-4-(methylamino)-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamate
CID 157044319
tert-butyl N-[(2S)-3,4,4-trihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate
CID 166936770
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
CID 18348128
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] benzoate
CID 162695583
(2S)-3-amino-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
CID 162695553
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175458621
tert-butyl N-[1-[(3S)-2-oxopiperidin-3-yl]-4-phenylbut-3-yn-2-yl]carbamate
CID 172548452
(2S,4S)-N-[4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropylpyrrolidine-2-carboxamide
CID 162695747
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid
CID 91506525
tert-butyl N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-4-pyridinyl]carbamate
CID 171345063
2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid
CID 175458087

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]benzoic acid?
The IUPAC name of 2-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]benzoic acid (CID 175424458) is 2-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]benzoic acid.
What is the SMILES notation for 2-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]benzoic acid?
The canonical SMILES for 2-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]benzoic acid is CC(C)(C)OC(=O)NC(C[C@@H]1CCNC1=O)C(C(=O)NCc1ccccc1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]benzoic acid?
The InChIKey is XIGJUGIOSXRILQ-XTWGIRIWSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-27(2,3)36-26(35)30-21(15-18-13-14-28-23(18)31)22(19-11-7-8-12-20(19)25(33)34)24(32)29-16-17-9-5-4-6-10-17/h4-12,18,21-22H,13-16H2,1-3H3,(H,28,31)(H,29,32)(H,30,35)(H,33,34)/t18-,21?,22?/m0/s1.
What are the key properties of 2-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]benzoic acid?
2-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]benzoic acid has a molecular weight of 495.58 g/mol, XLogP of 3.20, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]benzoic acid is sourced from PubChem (CID 175424458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).