4-bromo-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

C22H27BrN4O3 — CID 71612904

IUPAC4-bromo-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESNCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C22H27BrN4O3/c23-17-11-9-16(10-12-17)21(29)27-19(14-15-6-2-1-3-7-15)22(30)26-18(20(25)28)8-4-5-13-24/h1-3,6-7,9-12,18-19H,4-5,8,13-14,24H2,(H2,25,28)(H,26,30)(H,27,29)/t18-,19-/m0/s1
InChIKeyGTVFBCFYQKEUOH-OALUTQOASA-N
MW475.39 g/mol
LogP1.89
Rot. Bonds11

About 4-bromo-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

4-bromo-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 71612904) has the molecular formula C22H27BrN4O3 and a molecular weight of 475.39 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID71612904
Molecular FormulaC22H27BrN4O3
Molecular Weight475.39 g/mol
Exact Mass474.13
IUPAC Name4-bromo-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESNCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C22H27BrN4O3/c23-17-11-9-16(10-12-17)21(29)27-19(14-15-6-2-1-3-7-15)22(30)26-18(20(25)28)8-4-5-13-24/h1-3,6-7,9-12,18-19H,4-5,8,13-14,24H2,(H2,25,28)(H,26,30)(H,27,29)/t18-,19-/m0/s1
InChIKeyGTVFBCFYQKEUOH-OALUTQOASA-N
XLogP1.89
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 71612904) is 4-bromo-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(N)=O.
What is the InChIKey of 4-bromo-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is GTVFBCFYQKEUOH-OALUTQOASA-N. The full InChI is InChI=1S/C22H27BrN4O3/c23-17-11-9-16(10-12-17)21(29)27-19(14-15-6-2-1-3-7-15)22(30)26-18(20(25)28)8-4-5-13-24/h1-3,6-7,9-12,18-19H,4-5,8,13-14,24H2,(H2,25,28)(H,26,30)(H,27,29)/t18-,19-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
4-bromo-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 475.39 g/mol, XLogP of 1.89, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 71612904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).