(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-2-carboxamide

C21H22Br2N4O4S2 — CID 11614232

IUPAC(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-2-carboxamide
SMILESNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C21H22Br2N4O4S2/c22-14-10-18(32-19(14)23)33(30,31)27-8-4-3-7-17(27)21(29)26-16(20(24)28)9-12-11-25-15-6-2-1-5-13(12)15/h1-2,5-6,10-11,16-17,25H,3-4,7-9H2,(H2,24,28)(H,26,29)/t16-,17-/m0/s1
InChIKeyDTXSQNCUEJVPSL-IRXDYDNUSA-N
MW618.37 g/mol
LogP3.51
Rot. Bonds7

About (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-2-carboxamide

(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-2-carboxamide (PubChem CID 11614232) has the molecular formula C21H22Br2N4O4S2 and a molecular weight of 618.37 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-2-carboxamide
PubChem CID11614232
Molecular FormulaC21H22Br2N4O4S2
Molecular Weight618.37 g/mol
Exact Mass615.94
IUPAC Name(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-2-carboxamide
SMILESNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C21H22Br2N4O4S2/c22-14-10-18(32-19(14)23)33(30,31)27-8-4-3-7-17(27)21(29)26-16(20(24)28)9-12-11-25-15-6-2-1-5-13(12)15/h1-2,5-6,10-11,16-17,25H,3-4,7-9H2,(H2,24,28)(H,26,29)/t16-,17-/m0/s1
InChIKeyDTXSQNCUEJVPSL-IRXDYDNUSA-N
XLogP3.51
TPSA125.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.37
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-(3-hydroxyphenyl)sulfonyl-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]piperidine-2-carboxamide
CID 89040630
(2R)-2-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-N,4-N-di(propan-2-yl)piperazine-1,2,4-tricarboxamide
CID 7165032
1-acetyl-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonylpiperazine-2-carboxamide
CID 73135279
3-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide
CID 74451567
(2R)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-2-carboxamide
CID 25391109
(2S)-2-(cyclopentylamino)-3-(1H-indol-3-yl)propanamide
CID 91153843
(2S)-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-1-(benzenesulfonyl)piperidine-2-carboxamide
CID 59428659
(2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonyl-1-(thiophene-2-carbonyl)piperazine-2-carboxamide
CID 7165021
(2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidin-1-ium-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide
CID 7165019
(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]piperidine-2-carboxamide
CID 177277939
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
CID 135370373
(2S)-1-(benzenesulfonyl)-N-[2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide
CID 35769793

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-2-carboxamide (CID 11614232) is (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-2-carboxamide is NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-2-carboxamide?
The InChIKey is DTXSQNCUEJVPSL-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H22Br2N4O4S2/c22-14-10-18(32-19(14)23)33(30,31)27-8-4-3-7-17(27)21(29)26-16(20(24)28)9-12-11-25-15-6-2-1-5-13(12)15/h1-2,5-6,10-11,16-17,25H,3-4,7-9H2,(H2,24,28)(H,26,29)/t16-,17-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-2-carboxamide?
(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-2-carboxamide has a molecular weight of 618.37 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 11614232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).