(2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(6S)-3,4,5,6-tetrahydro-2H-azepin-6-yl]amino]propan-2-yl]pentanamide

C23H34N4O3 — CID 10251237

IUPAC(2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(6S)-3,4,5,6-tetrahydro-2H-azepin-6-yl]amino]propan-2-yl]pentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C=NCCCC1
InChIInChI=1S/C23H34N4O3/c1-16(2)13-20(25-17(3)28)23(30)27-21(14-18-9-5-4-6-10-18)22(29)26-19-11-7-8-12-24-15-19/h4-6,9-10,15-16,19-21H,7-8,11-14H2,1-3H3,(H,25,28)(H,26,29)(H,27,30)/t19-,20-,21-/m0/s1
InChIKeyQCQOUEIWTZMZJH-ACRUOGEOSA-N
MW414.55 g/mol
LogP2.00
Rot. Bonds9

About (2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(6S)-3,4,5,6-tetrahydro-2H-azepin-6-yl]amino]propan-2-yl]pentanamide

(2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(6S)-3,4,5,6-tetrahydro-2H-azepin-6-yl]amino]propan-2-yl]pentanamide (PubChem CID 10251237) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is (2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(6S)-3,4,5,6-tetrahydro-2H-azepin-6-yl]amino]propan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(6S)-3,4,5,6-tetrahydro-2H-azepin-6-yl]amino]propan-2-yl]pentanamide
PubChem CID10251237
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name(2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(6S)-3,4,5,6-tetrahydro-2H-azepin-6-yl]amino]propan-2-yl]pentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C=NCCCC1
InChIInChI=1S/C23H34N4O3/c1-16(2)13-20(25-17(3)28)23(30)27-21(14-18-9-5-4-6-10-18)22(29)26-19-11-7-8-12-24-15-19/h4-6,9-10,15-16,19-21H,7-8,11-14H2,1-3H3,(H,25,28)(H,26,29)(H,27,30)/t19-,20-,21-/m0/s1
InChIKeyQCQOUEIWTZMZJH-ACRUOGEOSA-N
XLogP2.00
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(6S)-3,4,5,6-tetrahydro-2H-azepin-6-yl]amino]propan-2-yl]pentanamide with MolForge

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Related Compounds

2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463173
(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 101146922
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-methylpentanamide
CID 71575926
(2S)-2-acetamido-4-methyl-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 3082654
(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methyl-N-[1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 59706028
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-4-methyl-2-(methylamino)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 122429933
2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 59978335
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 134827658
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 162428493

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(6S)-3,4,5,6-tetrahydro-2H-azepin-6-yl]amino]propan-2-yl]pentanamide?
The IUPAC name of (2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(6S)-3,4,5,6-tetrahydro-2H-azepin-6-yl]amino]propan-2-yl]pentanamide (CID 10251237) is (2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(6S)-3,4,5,6-tetrahydro-2H-azepin-6-yl]amino]propan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(6S)-3,4,5,6-tetrahydro-2H-azepin-6-yl]amino]propan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(6S)-3,4,5,6-tetrahydro-2H-azepin-6-yl]amino]propan-2-yl]pentanamide is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C=NCCCC1.
What is the InChIKey of (2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(6S)-3,4,5,6-tetrahydro-2H-azepin-6-yl]amino]propan-2-yl]pentanamide?
The InChIKey is QCQOUEIWTZMZJH-ACRUOGEOSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-16(2)13-20(25-17(3)28)23(30)27-21(14-18-9-5-4-6-10-18)22(29)26-19-11-7-8-12-24-15-19/h4-6,9-10,15-16,19-21H,7-8,11-14H2,1-3H3,(H,25,28)(H,26,29)(H,27,30)/t19-,20-,21-/m0/s1.
What are the key properties of (2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(6S)-3,4,5,6-tetrahydro-2H-azepin-6-yl]amino]propan-2-yl]pentanamide?
(2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(6S)-3,4,5,6-tetrahydro-2H-azepin-6-yl]amino]propan-2-yl]pentanamide has a molecular weight of 414.55 g/mol, XLogP of 2.00, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(6S)-3,4,5,6-tetrahydro-2H-azepin-6-yl]amino]propan-2-yl]pentanamide is sourced from PubChem (CID 10251237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).