(2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-fluorobenzoyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide

C28H26FN5O4S — CID 7165018

IUPAC(2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-fluorobenzoyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide
SMILESNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CN(C(=O)c2cccc(F)c2)CCN1C(=O)c1cccs1
InChIInChI=1S/C28H26FN5O4S/c29-19-6-3-5-17(13-19)27(37)33-10-11-34(28(38)24-9-4-12-39-24)23(16-33)26(36)32-22(25(30)35)14-18-15-31-21-8-2-1-7-20(18)21/h1-9,12-13,15,22-23,31H,10-11,14,16H2,(H2,30,35)(H,32,36)/t22-,23-/m1/s1
InChIKeyYOJSNKJNRUBQAK-DHIUTWEWSA-N
MW547.61 g/mol
LogP2.55
Rot. Bonds7

About (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-fluorobenzoyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide

(2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-fluorobenzoyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide (PubChem CID 7165018) has the molecular formula C28H26FN5O4S and a molecular weight of 547.61 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-fluorobenzoyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-fluorobenzoyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide
PubChem CID7165018
Molecular FormulaC28H26FN5O4S
Molecular Weight547.61 g/mol
Exact Mass547.17
IUPAC Name(2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-fluorobenzoyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide
SMILESNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CN(C(=O)c2cccc(F)c2)CCN1C(=O)c1cccs1
InChIInChI=1S/C28H26FN5O4S/c29-19-6-3-5-17(13-19)27(37)33-10-11-34(28(38)24-9-4-12-39-24)23(16-33)26(36)32-22(25(30)35)14-18-15-31-21-8-2-1-7-20(18)21/h1-9,12-13,15,22-23,31H,10-11,14,16H2,(H2,30,35)(H,32,36)/t22-,23-/m1/s1
InChIKeyYOJSNKJNRUBQAK-DHIUTWEWSA-N
XLogP2.55
TPSA128.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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)-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
methyl 4-(3-fluorobenzoyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxylate
CID 78454898
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
2-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-N-cyclohexyl-4-[4-(dimethylamino)benzoyl]piperazine-1,2-dicarboxamide
CID 75112118
1-acetyl-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonylpiperazine-2-carboxamide
CID 73135279
(2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(furan-2-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide
CID 7134310
(2R)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-2-carboxamide
CID 25391109
methyl (2R)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 7127856
N-[3-(1H-indol-3-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 3549726
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-fluorobenzoyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide?
The IUPAC name of (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-fluorobenzoyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide (CID 7165018) is (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-fluorobenzoyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-fluorobenzoyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-fluorobenzoyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide is NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CN(C(=O)c2cccc(F)c2)CCN1C(=O)c1cccs1.
What is the InChIKey of (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-fluorobenzoyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide?
The InChIKey is YOJSNKJNRUBQAK-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H26FN5O4S/c29-19-6-3-5-17(13-19)27(37)33-10-11-34(28(38)24-9-4-12-39-24)23(16-33)26(36)32-22(25(30)35)14-18-15-31-21-8-2-1-7-20(18)21/h1-9,12-13,15,22-23,31H,10-11,14,16H2,(H2,30,35)(H,32,36)/t22-,23-/m1/s1.
What are the key properties of (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-fluorobenzoyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide?
(2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-fluorobenzoyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide has a molecular weight of 547.61 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-fluorobenzoyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 7165018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).