2-[(5-cyclopropyl-1H-indole-2-carbonyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetic acid

C28H33N3O5 — CID 122601057

IUPAC2-[(5-cyclopropyl-1H-indole-2-carbonyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)O)C(=O)c1cc2cc(C3CC3)ccc2[nH]1
InChIInChI=1S/C28H33N3O5/c1-28(2,3)36-27(35)29-22(13-18-7-5-4-6-8-18)16-31(17-25(32)33)26(34)24-15-21-14-20(19-9-10-19)11-12-23(21)30-24/h4-8,11-12,14-15,19,22,30H,9-10,13,16-17H2,1-3H3,(H,29,35)(H,32,33)/t22-/m0/s1
InChIKeyUGORTAIQRUSVNE-QFIPXVFZSA-N
MW491.59 g/mol
LogP4.71
Rot. Bonds9

About 2-[(5-cyclopropyl-1H-indole-2-carbonyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetic acid

2-[(5-cyclopropyl-1H-indole-2-carbonyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetic acid (PubChem CID 122601057) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1H-indole-2-carbonyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1H-indole-2-carbonyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetic acid
PubChem CID122601057
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name2-[(5-cyclopropyl-1H-indole-2-carbonyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)O)C(=O)c1cc2cc(C3CC3)ccc2[nH]1
InChIInChI=1S/C28H33N3O5/c1-28(2,3)36-27(35)29-22(13-18-7-5-4-6-8-18)16-31(17-25(32)33)26(34)24-15-21-14-20(19-9-10-19)11-12-23(21)30-24/h4-8,11-12,14-15,19,22,30H,9-10,13,16-17H2,1-3H3,(H,29,35)(H,32,33)/t22-/m0/s1
InChIKeyUGORTAIQRUSVNE-QFIPXVFZSA-N
XLogP4.71
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(5-cyclopropyl-1H-indole-2-carbonyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetic acid with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetic acid
CID 124523787
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid
CID 175395749
5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid
CID 175395748
tert-butyl N-[(1S)-1-[(2S)-4-oxoazetidin-2-yl]-2-phenylethyl]carbamate
CID 101130540
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-[(2S)-1-[2-(5-methoxy-1H-indol-2-yl)ethylamino]-3-phenylpropan-2-yl]carbamate
CID 101348237
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
(2S)-3-(4-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172894241
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]acetic acid
CID 71314147
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1H-indole-2-carbonyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetic acid?
The IUPAC name of 2-[(5-cyclopropyl-1H-indole-2-carbonyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetic acid (CID 122601057) is 2-[(5-cyclopropyl-1H-indole-2-carbonyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetic acid.
What is the SMILES notation for 2-[(5-cyclopropyl-1H-indole-2-carbonyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetic acid?
The canonical SMILES for 2-[(5-cyclopropyl-1H-indole-2-carbonyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)O)C(=O)c1cc2cc(C3CC3)ccc2[nH]1.
What is the InChIKey of 2-[(5-cyclopropyl-1H-indole-2-carbonyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetic acid?
The InChIKey is UGORTAIQRUSVNE-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-28(2,3)36-27(35)29-22(13-18-7-5-4-6-8-18)16-31(17-25(32)33)26(34)24-15-21-14-20(19-9-10-19)11-12-23(21)30-24/h4-8,11-12,14-15,19,22,30H,9-10,13,16-17H2,1-3H3,(H,29,35)(H,32,33)/t22-/m0/s1.
What are the key properties of 2-[(5-cyclopropyl-1H-indole-2-carbonyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetic acid?
2-[(5-cyclopropyl-1H-indole-2-carbonyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetic acid has a molecular weight of 491.59 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1H-indole-2-carbonyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetic acid is sourced from PubChem (CID 122601057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).