(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

C31H41N3O9S — CID 156883780

IUPAC(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
SMILESCC(C)C[C@H](NC(=O)OC1(Cc2cccc(OCc3ccccc3)c2)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O
InChIInChI=1S/C31H41N3O9S/c1-20(2)15-25(28(36)33-26(29(37)44(39,40)41)17-23-11-14-32-27(23)35)34-30(38)43-31(12-13-31)18-22-9-6-10-24(16-22)42-19-21-7-4-3-5-8-21/h3-10,16,20,23,25-26,29,37H,11-15,17-19H2,1-2H3,(H,32,35)(H,33,36)(H,34,38)(H,39,40,41)/t23-,25-,26-,29?/m0/s1
InChIKeyJKIJYHAMOUZUMD-OZPGLROYSA-N
MW631.75 g/mol
LogP2.70
Rot. Bonds15

About (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (PubChem CID 156883780) has the molecular formula C31H41N3O9S and a molecular weight of 631.75 g/mol. Its IUPAC name is (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
PubChem CID156883780
Molecular FormulaC31H41N3O9S
Molecular Weight631.75 g/mol
Exact Mass631.26
IUPAC Name(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
SMILESCC(C)C[C@H](NC(=O)OC1(Cc2cccc(OCc3ccccc3)c2)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O
InChIInChI=1S/C31H41N3O9S/c1-20(2)15-25(28(36)33-26(29(37)44(39,40)41)17-23-11-14-32-27(23)35)34-30(38)43-31(12-13-31)18-22-9-6-10-24(16-22)42-19-21-7-4-3-5-8-21/h3-10,16,20,23,25-26,29,37H,11-15,17-19H2,1-2H3,(H,32,35)(H,33,36)(H,34,38)(H,39,40,41)/t23-,25-,26-,29?/m0/s1
InChIKeyJKIJYHAMOUZUMD-OZPGLROYSA-N
XLogP2.70
TPSA180.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.75
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid with MolForge

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Related Compounds

[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl] N-[1-[[1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 175380280
methyl 2-[[4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 175379626
(2S)-2-[[(2S)-2-[(1-benzylcyclopropyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
CID 156884644
(2R)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
CID 131704476
(1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CID 137348969
(2S)-1-hydroxy-2-[[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclopentyl]oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
CID 156884640
[1-[(3-methoxyphenyl)methyl]cyclopropyl] N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
CID 156883646
(1-benzylcyclopropyl) N-[4-methyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate
CID 175379651
[1-[(3-chlorophenyl)methyl]cyclopropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 156884542
(2S)-2-[[2-[(2-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
CID 166771772
(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CID 172643541
(1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-phenylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CID 155818923

Frequently Asked Questions

What is the IUPAC name of (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?
The IUPAC name of (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (CID 156883780) is (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?
The canonical SMILES for (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is CC(C)C[C@H](NC(=O)OC1(Cc2cccc(OCc3ccccc3)c2)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O.
What is the InChIKey of (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?
The InChIKey is JKIJYHAMOUZUMD-OZPGLROYSA-N. The full InChI is InChI=1S/C31H41N3O9S/c1-20(2)15-25(28(36)33-26(29(37)44(39,40)41)17-23-11-14-32-27(23)35)34-30(38)43-31(12-13-31)18-22-9-6-10-24(16-22)42-19-21-7-4-3-5-8-21/h3-10,16,20,23,25-26,29,37H,11-15,17-19H2,1-2H3,(H,32,35)(H,33,36)(H,34,38)(H,39,40,41)/t23-,25-,26-,29?/m0/s1.
What are the key properties of (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?
(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid has a molecular weight of 631.75 g/mol, XLogP of 2.70, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 156883780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).