(2S,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid

C28H37N3O5 — CID 139822212

IUPAC(2S,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1C[C@@H](C(=O)O)N(CCCc2ccccc2)C1
InChIInChI=1S/C28H37N3O5/c1-28(2,3)36-27(35)30-23(17-21-13-8-5-9-14-21)25(32)29-22-18-24(26(33)34)31(19-22)16-10-15-20-11-6-4-7-12-20/h4-9,11-14,22-24H,10,15-19H2,1-3H3,(H,29,32)(H,30,35)(H,33,34)/t22-,23-,24-/m0/s1
InChIKeyPYXJFRYAOLCMIY-HJOGWXRNSA-N
MW495.62 g/mol
LogP3.40
Rot. Bonds10

About (2S,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 139822212) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is (2S,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid
PubChem CID139822212
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Name(2S,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1C[C@@H](C(=O)O)N(CCCc2ccccc2)C1
InChIInChI=1S/C28H37N3O5/c1-28(2,3)36-27(35)30-23(17-21-13-8-5-9-14-21)25(32)29-22-18-24(26(33)34)31(19-22)16-10-15-20-11-6-4-7-12-20/h4-9,11-14,22-24H,10,15-19H2,1-3H3,(H,29,32)(H,30,35)(H,33,34)/t22-,23-,24-/m0/s1
InChIKeyPYXJFRYAOLCMIY-HJOGWXRNSA-N
XLogP3.40
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-[[(3S,5S)-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 139822136
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-phenylbutanoate
CID 101174763
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
tert-butyl N-[1-oxo-1-[(1-phenylazetidin-3-yl)amino]-3-pyridazin-4-ylpropan-2-yl]carbamate
CID 166280585
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate
CID 69432098
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
tert-butyl N-[1-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55982499
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxothietan-3-yl]amino]-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 56602499

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid (CID 139822212) is (2S,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1C[C@@H](C(=O)O)N(CCCc2ccccc2)C1.
What is the InChIKey of (2S,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PYXJFRYAOLCMIY-HJOGWXRNSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-28(2,3)36-27(35)30-23(17-21-13-8-5-9-14-21)25(32)29-22-18-24(26(33)34)31(19-22)16-10-15-20-11-6-4-7-12-20/h4-9,11-14,22-24H,10,15-19H2,1-3H3,(H,29,32)(H,30,35)(H,33,34)/t22-,23-,24-/m0/s1.
What are the key properties of (2S,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 495.62 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139822212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).