(2S)-2-[[4-(4-bromophenyl)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]-2-cyclopentylacetic acid

C29H40BrN3O6 — CID 137349200

IUPAC(2S)-2-[[4-(4-bromophenyl)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]-2-cyclopentylacetic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C2CCCC2)(c2ccc(Br)cc2)CC1
InChIInChI=1S/C29H40BrN3O6/c1-28(2,3)39-27(38)33-16-6-9-22(33)24(34)32-17-14-29(15-18-32,20-10-12-21(30)13-11-20)26(37)31-23(25(35)36)19-7-4-5-8-19/h10-13,19,22-23H,4-9,14-18H2,1-3H3,(H,31,37)(H,35,36)/t22-,23-/m0/s1
InChIKeyCZJLHKGARYEGAY-GOTSBHOMSA-N
MW606.56 g/mol
LogP4.47
Rot. Bonds6

About (2S)-2-[[4-(4-bromophenyl)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]-2-cyclopentylacetic acid

(2S)-2-[[4-(4-bromophenyl)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]-2-cyclopentylacetic acid (PubChem CID 137349200) has the molecular formula C29H40BrN3O6 and a molecular weight of 606.56 g/mol. Its IUPAC name is (2S)-2-[[4-(4-bromophenyl)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]-2-cyclopentylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-bromophenyl)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]-2-cyclopentylacetic acid
PubChem CID137349200
Molecular FormulaC29H40BrN3O6
Molecular Weight606.56 g/mol
Exact Mass605.21
IUPAC Name(2S)-2-[[4-(4-bromophenyl)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]-2-cyclopentylacetic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C2CCCC2)(c2ccc(Br)cc2)CC1
InChIInChI=1S/C29H40BrN3O6/c1-28(2,3)39-27(38)33-16-6-9-22(33)24(34)32-17-14-29(15-18-32,20-10-12-21(30)13-11-20)26(37)31-23(25(35)36)19-7-4-5-8-19/h10-13,19,22-23H,4-9,14-18H2,1-3H3,(H,31,37)(H,35,36)/t22-,23-/m0/s1
InChIKeyCZJLHKGARYEGAY-GOTSBHOMSA-N
XLogP4.47
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.56
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-(4-bromophenyl)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]-2-cyclopentylacetic acid with MolForge

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Related Compounds

N-{[1-(tert-butoxycarbonyl)-4-phenylpiperidin-4-yl]carbonyl}-L-leucyl-L-proline
CID 17579383
H-Lys-Lys-Pro-D-Phe(4-Br)-Ile-Leu-OH
CID 134147225
H-Lys-Lys-Pro-Phe(4-Br)-Ile-Leu-OH
CID 134152554
(S)-2-((R)-2-(1-(tert-butoxycarbonyl)-4-phenylpiperidine-4-carboxamido)propanamido)-3-phenylpropanoic acid
CID 16404664
(2R)-2-[[4-(4-bromophenyl)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]-2-cyclopentylacetic acid
CID 131955143
(S)-2-((R)-2-(1-(tert-butoxycarbonyl)-4-phenylpiperidine-4-carboxamido)propanamido)-3-methylbutanoic acid
CID 16404257
N-({1-[1-(tert-butoxycarbonyl)-L-prolyl]-4-phenylpiperidin-4-yl}carbonyl)-L-alanine
CID 16405101
1-{[1-(tert-butoxycarbonyl)-4-phenylpiperidin-4-yl]carbonyl}-L-prolyl-D-alanine
CID 17580236
(betaS)-4-Bromo-N-(tert-butoxycarbonyl)-beta-[(1E)-prop-1-enyl]-L-phenylalanine
CID 11501867
(S)-tert-butyl 2-((1R,2R)-2-(4-bromophenyl)-1-(methoxycarbonyl)cyclopropylcarbamoyl)piperidine-1-carboxylate
CID 57999639
(1R,2R)-2-(4-Bromophenyl)-1-((S)-1-(tert-butoxycarbonyl)piperidine-2-carboxamido)cyclopropanecarboxylic Acid
CID 57999663
tert-butyl (2S)-2-[[(1S,2S)-2-(4-bromophenyl)-1-methoxycarbonylcyclopropyl]carbamoyl]piperidine-1-carboxylate
CID 57999675

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-bromophenyl)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]-2-cyclopentylacetic acid?
The IUPAC name of (2S)-2-[[4-(4-bromophenyl)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]-2-cyclopentylacetic acid (CID 137349200) is (2S)-2-[[4-(4-bromophenyl)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]-2-cyclopentylacetic acid.
What is the SMILES notation for (2S)-2-[[4-(4-bromophenyl)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]-2-cyclopentylacetic acid?
The canonical SMILES for (2S)-2-[[4-(4-bromophenyl)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]-2-cyclopentylacetic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C2CCCC2)(c2ccc(Br)cc2)CC1.
What is the InChIKey of (2S)-2-[[4-(4-bromophenyl)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]-2-cyclopentylacetic acid?
The InChIKey is CZJLHKGARYEGAY-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H40BrN3O6/c1-28(2,3)39-27(38)33-16-6-9-22(33)24(34)32-17-14-29(15-18-32,20-10-12-21(30)13-11-20)26(37)31-23(25(35)36)19-7-4-5-8-19/h10-13,19,22-23H,4-9,14-18H2,1-3H3,(H,31,37)(H,35,36)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-bromophenyl)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]-2-cyclopentylacetic acid?
(2S)-2-[[4-(4-bromophenyl)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]-2-cyclopentylacetic acid has a molecular weight of 606.56 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-bromophenyl)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]-2-cyclopentylacetic acid is sourced from PubChem (CID 137349200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).