(2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-2-(ethylcarbamoylamino)hexanamide

C17H26BrN3O2 — CID 97098253

IUPAC(2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-2-(ethylcarbamoylamino)hexanamide
SMILESCCCC[C@H](NC(=O)NCC)C(=O)N[C@H](C)c1cccc(Br)c1
InChIInChI=1S/C17H26BrN3O2/c1-4-6-10-15(21-17(23)19-5-2)16(22)20-12(3)13-8-7-9-14(18)11-13/h7-9,11-12,15H,4-6,10H2,1-3H3,(H,20,22)(H2,19,21,23)/t12-,15+/m1/s1
InChIKeyFCTMSWHQRWYHNT-DOMZBBRYSA-N
MW384.32 g/mol
LogP3.50
Rot. Bonds8

About (2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-2-(ethylcarbamoylamino)hexanamide

(2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-2-(ethylcarbamoylamino)hexanamide (PubChem CID 97098253) has the molecular formula C17H26BrN3O2 and a molecular weight of 384.32 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-2-(ethylcarbamoylamino)hexanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-2-(ethylcarbamoylamino)hexanamide
PubChem CID97098253
Molecular FormulaC17H26BrN3O2
Molecular Weight384.32 g/mol
Exact Mass383.12
IUPAC Name(2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-2-(ethylcarbamoylamino)hexanamide
SMILESCCCC[C@H](NC(=O)NCC)C(=O)N[C@H](C)c1cccc(Br)c1
InChIInChI=1S/C17H26BrN3O2/c1-4-6-10-15(21-17(23)19-5-2)16(22)20-12(3)13-8-7-9-14(18)11-13/h7-9,11-12,15H,4-6,10H2,1-3H3,(H,20,22)(H2,19,21,23)/t12-,15+/m1/s1
InChIKeyFCTMSWHQRWYHNT-DOMZBBRYSA-N
XLogP3.50
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-N-[1-(3-bromophenyl)ethyl]-2-methylpentanamide
CID 104683795
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
(2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide
CID 79025388
(2S)-2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 104898206
2-[[(1S)-1-(3-bromophenyl)ethyl]amino]pentanoic acid
CID 83041861
(2S)-2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylpentanamide
CID 81376335
3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid
CID 54967412
2-amino-N-[1-(3-bromophenyl)ethyl]propanamide;hydrochloride
CID 119285491
2-[1-(3-bromophenyl)ethylamino]-N-ethylacetamide
CID 43566934
(2S)-2-acetamido-N-[(1R)-1-(3-bromophenyl)ethyl]propanamide
CID 94823421
(2S)-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-2-methylhexanamide
CID 100733908
2-(3-bromophenyl)-N-hexylpropanamide
CID 176514304

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-2-(ethylcarbamoylamino)hexanamide?
The IUPAC name of (2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-2-(ethylcarbamoylamino)hexanamide (CID 97098253) is (2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-2-(ethylcarbamoylamino)hexanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-2-(ethylcarbamoylamino)hexanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-2-(ethylcarbamoylamino)hexanamide is CCCC[C@H](NC(=O)NCC)C(=O)N[C@H](C)c1cccc(Br)c1.
What is the InChIKey of (2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-2-(ethylcarbamoylamino)hexanamide?
The InChIKey is FCTMSWHQRWYHNT-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H26BrN3O2/c1-4-6-10-15(21-17(23)19-5-2)16(22)20-12(3)13-8-7-9-14(18)11-13/h7-9,11-12,15H,4-6,10H2,1-3H3,(H,20,22)(H2,19,21,23)/t12-,15+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-2-(ethylcarbamoylamino)hexanamide?
(2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-2-(ethylcarbamoylamino)hexanamide has a molecular weight of 384.32 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-2-(ethylcarbamoylamino)hexanamide is sourced from PubChem (CID 97098253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).