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

C22H26N4O4 — CID 71491153

IUPACN-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)NCCNC(=O)[C@H](C)NC(=O)c1ccccc1
InChIInChI=1S/C22H26N4O4/c1-15(25-21(29)17-9-5-3-6-10-17)19(27)23-13-14-24-20(28)16(2)26-22(30)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)(H,26,30)/t15-,16-/m0/s1
InChIKeySRMXOGNNGKLKFA-HOTGVXAUSA-N
MW410.47 g/mol
LogP0.86
Rot. Bonds9

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

N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide (PubChem CID 71491153) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
PubChem CID71491153
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC NameN-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)NCCNC(=O)[C@H](C)NC(=O)c1ccccc1
InChIInChI=1S/C22H26N4O4/c1-15(25-21(29)17-9-5-3-6-10-17)19(27)23-13-14-24-20(28)16(2)26-22(30)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)(H,26,30)/t15-,16-/m0/s1
InChIKeySRMXOGNNGKLKFA-HOTGVXAUSA-N
XLogP0.86
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.86
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
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CID 71491217
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-[(5-hydroxy-4-methylpentyl)amino]-1-oxopropan-2-yl]benzamide
CID 103861524
3-diphenylphosphanyl-N-[(2S)-1-[2-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
CID 122367982
N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 68732786
N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzamide
CID 42909871
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
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 94102099
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-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide (CID 71491153) is N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide is C[C@H](NC(=O)c1ccccc1)C(=O)NCCNC(=O)[C@H](C)NC(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide?
The InChIKey is SRMXOGNNGKLKFA-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-15(25-21(29)17-9-5-3-6-10-17)19(27)23-13-14-24-20(28)16(2)26-22(30)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)(H,26,30)/t15-,16-/m0/s1.
What are the key properties of N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide?
N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide has a molecular weight of 410.47 g/mol, XLogP of 0.86, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 71491153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).