(2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide

C26H28N6O5S3 — CID 11882480

IUPAC(2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide
SMILESCc1nc(C(=O)N2CC[C@H](NS(=O)(=O)c3cccs3)C[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(N)=O)cs1
InChIInChI=1S/C26H28N6O5S3/c1-15-29-21(14-39-15)26(35)32-9-8-17(31-40(36,37)23-7-4-10-38-23)12-22(32)25(34)30-20(24(27)33)11-16-13-28-19-6-3-2-5-18(16)19/h2-7,10,13-14,17,20,22,28,31H,8-9,11-12H2,1H3,(H2,27,33)(H,30,34)/t17-,20+,22-/m0/s1
InChIKeyNULMTKBJRQXWIH-WEYGHZABSA-N
MW600.75 g/mol
LogP2.16
Rot. Bonds9

About (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide

(2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide (PubChem CID 11882480) has the molecular formula C26H28N6O5S3 and a molecular weight of 600.75 g/mol. Its IUPAC name is (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide
PubChem CID11882480
Molecular FormulaC26H28N6O5S3
Molecular Weight600.75 g/mol
Exact Mass600.13
IUPAC Name(2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide
SMILESCc1nc(C(=O)N2CC[C@H](NS(=O)(=O)c3cccs3)C[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(N)=O)cs1
InChIInChI=1S/C26H28N6O5S3/c1-15-29-21(14-39-15)26(35)32-9-8-17(31-40(36,37)23-7-4-10-38-23)12-22(32)25(34)30-20(24(27)33)11-16-13-28-19-6-3-2-5-18(16)19/h2-7,10,13-14,17,20,22,28,31H,8-9,11-12H2,1H3,(H2,27,33)(H,30,34)/t17-,20+,22-/m0/s1
InChIKeyNULMTKBJRQXWIH-WEYGHZABSA-N
XLogP2.16
TPSA167.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.75
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide (CID 11882480) is (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide is Cc1nc(C(=O)N2CC[C@H](NS(=O)(=O)c3cccs3)C[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(N)=O)cs1.
What is the InChIKey of (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide?
The InChIKey is NULMTKBJRQXWIH-WEYGHZABSA-N. The full InChI is InChI=1S/C26H28N6O5S3/c1-15-29-21(14-39-15)26(35)32-9-8-17(31-40(36,37)23-7-4-10-38-23)12-22(32)25(34)30-20(24(27)33)11-16-13-28-19-6-3-2-5-18(16)19/h2-7,10,13-14,17,20,22,28,31H,8-9,11-12H2,1H3,(H2,27,33)(H,30,34)/t17-,20+,22-/m0/s1.
What are the key properties of (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide?
(2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide has a molecular weight of 600.75 g/mol, XLogP of 2.16, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide is sourced from PubChem (CID 11882480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).