(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide

C34H37BrN6O5 — CID 122191842

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C34H37BrN6O5/c35-23-11-7-21(8-12-23)17-28(31(37)43)39-32(44)29(18-22-19-38-27-5-2-1-4-25(22)27)40-33(45)30-6-3-15-41(30)34(46)26(36)16-20-9-13-24(42)14-10-20/h1-2,4-5,7-14,19,26,28-30,38,42H,3,6,15-18,36H2,(H2,37,43)(H,39,44)(H,40,45)/t26-,28-,29-,30-/m0/s1
InChIKeyYSYBERPSCYURRG-SYKYGTKKSA-N
MW689.61 g/mol
LogP2.44
Rot. Bonds12

About (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 122191842) has the molecular formula C34H37BrN6O5 and a molecular weight of 689.61 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
PubChem CID122191842
Molecular FormulaC34H37BrN6O5
Molecular Weight689.61 g/mol
Exact Mass688.20
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C34H37BrN6O5/c35-23-11-7-21(8-12-23)17-28(31(37)43)39-32(44)29(18-22-19-38-27-5-2-1-4-25(22)27)40-33(45)30-6-3-15-41(30)34(46)26(36)16-20-9-13-24(42)14-10-20/h1-2,4-5,7-14,19,26,28-30,38,42H,3,6,15-18,36H2,(H2,37,43)(H,39,44)(H,40,45)/t26-,28-,29-,30-/m0/s1
InChIKeyYSYBERPSCYURRG-SYKYGTKKSA-N
XLogP2.44
TPSA183.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.61
LogP ≤ 52.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide (CID 122191842) is (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide is NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is YSYBERPSCYURRG-SYKYGTKKSA-N. The full InChI is InChI=1S/C34H37BrN6O5/c35-23-11-7-21(8-12-23)17-28(31(37)43)39-32(44)29(18-22-19-38-27-5-2-1-4-25(22)27)40-33(45)30-6-3-15-41(30)34(46)26(36)16-20-9-13-24(42)14-10-20/h1-2,4-5,7-14,19,26,28-30,38,42H,3,6,15-18,36H2,(H2,37,43)(H,39,44)(H,40,45)/t26-,28-,29-,30-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 689.61 g/mol, XLogP of 2.44, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122191842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).