N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide

C33H38ClN5O6 — CID 11433652

IUPACN-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C33H38ClN5O6/c1-20(2)17-27(37-33(43)29(21(3)4)38-30(40)23-13-9-6-10-14-23)31(41)36-28(18-22-11-7-5-8-12-22)32(42)35-26-16-15-24(39(44)45)19-25(26)34/h5-16,19-21,27-29H,17-18H2,1-4H3,(H,35,42)(H,36,41)(H,37,43)(H,38,40)/t27-,28-,29-/m0/s1
InChIKeyFFCGZGMUMIRKAU-AWCRTANDSA-N
MW636.15 g/mol
LogP4.90
Rot. Bonds14

About N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide

N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 11433652) has the molecular formula C33H38ClN5O6 and a molecular weight of 636.15 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID11433652
Molecular FormulaC33H38ClN5O6
Molecular Weight636.15 g/mol
Exact Mass635.25
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C33H38ClN5O6/c1-20(2)17-27(37-33(43)29(21(3)4)38-30(40)23-13-9-6-10-14-23)31(41)36-28(18-22-11-7-5-8-12-22)32(42)35-26-16-15-24(39(44)45)19-25(26)34/h5-16,19-21,27-29H,17-18H2,1-4H3,(H,35,42)(H,36,41)(H,37,43)(H,38,40)/t27-,28-,29-/m0/s1
InChIKeyFFCGZGMUMIRKAU-AWCRTANDSA-N
XLogP4.90
TPSA159.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.15
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 11433652) is N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is FFCGZGMUMIRKAU-AWCRTANDSA-N. The full InChI is InChI=1S/C33H38ClN5O6/c1-20(2)17-27(37-33(43)29(21(3)4)38-30(40)23-13-9-6-10-14-23)31(41)36-28(18-22-11-7-5-8-12-22)32(42)35-26-16-15-24(39(44)45)19-25(26)34/h5-16,19-21,27-29H,17-18H2,1-4H3,(H,35,42)(H,36,41)(H,37,43)(H,38,40)/t27-,28-,29-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 636.15 g/mol, XLogP of 4.90, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 11433652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).