N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide

C28H38N4O4 — CID 71491217

IUPACN-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)NCCCCCCCCNC(=O)[C@H](C)NC(=O)c1ccccc1
InChIInChI=1S/C28H38N4O4/c1-21(31-27(35)23-15-9-7-10-16-23)25(33)29-19-13-5-3-4-6-14-20-30-26(34)22(2)32-28(36)24-17-11-8-12-18-24/h7-12,15-18,21-22H,3-6,13-14,19-20H2,1-2H3,(H,29,33)(H,30,34)(H,31,35)(H,32,36)/t21-,22-/m0/s1
InChIKeyFUABVMNXCRENTG-VXKWHMMOSA-N
MW494.64 g/mol
LogP3.20
Rot. Bonds15

About N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide

N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide (PubChem CID 71491217) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide
PubChem CID71491217
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC NameN-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)NCCCCCCCCNC(=O)[C@H](C)NC(=O)c1ccccc1
InChIInChI=1S/C28H38N4O4/c1-21(31-27(35)23-15-9-7-10-16-23)25(33)29-19-13-5-3-4-6-14-20-30-26(34)22(2)32-28(36)24-17-11-8-12-18-24/h7-12,15-18,21-22H,3-6,13-14,19-20H2,1-2H3,(H,29,33)(H,30,34)(H,31,35)(H,32,36)/t21-,22-/m0/s1
InChIKeyFUABVMNXCRENTG-VXKWHMMOSA-N
XLogP3.20
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.20
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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Related Compounds

N-[(2S)-1-[3-[[(2S)-2-benzamidopropanoyl]amino]propylamino]-1-oxopropan-2-yl]benzamide
CID 71491154
N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
CID 71491153
N-[1-[(5-hydroxy-4-methylpentyl)amino]-1-oxopropan-2-yl]benzamide
CID 103861524
3-diphenylphosphanyl-N-[(2S)-1-[4-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]butylamino]-1-oxopropan-2-yl]benzamide
CID 122367986
N-[1-oxo-1-[[(E)-pent-3-enyl]amino]propan-2-yl]benzamide
CID 115628431
(2S)-3-(2-benzamidopropanoylamino)-2-hydroxypropanoic acid
CID 107832949
N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzamide
CID 42909871
N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 68732786
N-[1-(1,3-dihydroxypropan-2-ylamino)-1-oxopropan-2-yl]benzamide
CID 65315325
N-[(2R)-1-hydrazinyl-1-oxopropan-2-yl]benzamide
CID 673653
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
CID 10507954
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 94102098

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide (CID 71491217) is N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide is C[C@H](NC(=O)c1ccccc1)C(=O)NCCCCCCCCNC(=O)[C@H](C)NC(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide?
The InChIKey is FUABVMNXCRENTG-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-21(31-27(35)23-15-9-7-10-16-23)25(33)29-19-13-5-3-4-6-14-20-30-26(34)22(2)32-28(36)24-17-11-8-12-18-24/h7-12,15-18,21-22H,3-6,13-14,19-20H2,1-2H3,(H,29,33)(H,30,34)(H,31,35)(H,32,36)/t21-,22-/m0/s1.
What are the key properties of N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide?
N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide has a molecular weight of 494.64 g/mol, XLogP of 3.20, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 71491217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).