(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

C32H36Br2N4O6 — CID 11513270

IUPAC(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESNc1c(Br)cc(C[C@@H](NC(=O)CCc2ccccc2)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)cc1Br
InChIInChI=1S/C32H36Br2N4O6/c33-24-17-23(18-25(34)29(24)35)19-27(37-28(39)15-14-21-9-3-1-4-10-21)30(40)38-26(31(41)42)13-7-8-16-36-32(43)44-20-22-11-5-2-6-12-22/h1-6,9-12,17-18,26-27H,7-8,13-16,19-20,35H2,(H,36,43)(H,37,39)(H,38,40)(H,41,42)/t26-,27+/m0/s1
InChIKeyGWGGXIWEJRQRCU-RRPNLBNLSA-N
MW732.47 g/mol
LogP5.12
Rot. Bonds16

About (2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 11513270) has the molecular formula C32H36Br2N4O6 and a molecular weight of 732.47 g/mol. Its IUPAC name is (2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID11513270
Molecular FormulaC32H36Br2N4O6
Molecular Weight732.47 g/mol
Exact Mass730.10
IUPAC Name(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESNc1c(Br)cc(C[C@@H](NC(=O)CCc2ccccc2)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)cc1Br
InChIInChI=1S/C32H36Br2N4O6/c33-24-17-23(18-25(34)29(24)35)19-27(37-28(39)15-14-21-9-3-1-4-10-21)30(40)38-26(31(41)42)13-7-8-16-36-32(43)44-20-22-11-5-2-6-12-22/h1-6,9-12,17-18,26-27H,7-8,13-16,19-20,35H2,(H,36,43)(H,37,39)(H,38,40)(H,41,42)/t26-,27+/m0/s1
InChIKeyGWGGXIWEJRQRCU-RRPNLBNLSA-N
XLogP5.12
TPSA159.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.47
LogP ≤ 55.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]piperazine-1-carboxylate
CID 11578833
(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoic acid
CID 11684473
(2S)-2-[[2-[methyl(3-phenylpropanoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 70269079
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953
(2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid
CID 173435137
(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 12901477
(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 10461620
(2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 54501952
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid
CID 50914012
2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (CID 11513270) is (2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is Nc1c(Br)cc(C[C@@H](NC(=O)CCc2ccccc2)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)cc1Br.
What is the InChIKey of (2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is GWGGXIWEJRQRCU-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H36Br2N4O6/c33-24-17-23(18-25(34)29(24)35)19-27(37-28(39)15-14-21-9-3-1-4-10-21)30(40)38-26(31(41)42)13-7-8-16-36-32(43)44-20-22-11-5-2-6-12-22/h1-6,9-12,17-18,26-27H,7-8,13-16,19-20,35H2,(H,36,43)(H,37,39)(H,38,40)(H,41,42)/t26-,27+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 732.47 g/mol, XLogP of 5.12, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 11513270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).