N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-(1H-pyrazol-4-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide

C26H36N6O5 — CID 71135835

IUPACN-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-(1H-pyrazol-4-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NCc1cn[nH]c1
InChIInChI=1S/C26H36N6O5/c1-15(2)19(20(33)24(36)27-12-17-13-28-29-14-17)31-22(34)16(3)30-25(37)21(26(4,5)6)32-23(35)18-10-8-7-9-11-18/h7-11,13-16,19,21H,12H2,1-6H3,(H,27,36)(H,28,29)(H,30,37)(H,31,34)(H,32,35)/t16-,19-,21+/m0/s1
InChIKeyFQPVAGMSUSGTOM-NBHGPNQESA-N
MW512.61 g/mol
LogP1.09
Rot. Bonds11

About N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-(1H-pyrazol-4-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide

N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-(1H-pyrazol-4-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 71135835) has the molecular formula C26H36N6O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-(1H-pyrazol-4-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-(1H-pyrazol-4-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide
PubChem CID71135835
Molecular FormulaC26H36N6O5
Molecular Weight512.61 g/mol
Exact Mass512.27
IUPAC NameN-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-(1H-pyrazol-4-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NCc1cn[nH]c1
InChIInChI=1S/C26H36N6O5/c1-15(2)19(20(33)24(36)27-12-17-13-28-29-14-17)31-22(34)16(3)30-25(37)21(26(4,5)6)32-23(35)18-10-8-7-9-11-18/h7-11,13-16,19,21H,12H2,1-6H3,(H,27,36)(H,28,29)(H,30,37)(H,31,34)(H,32,35)/t16-,19-,21+/m0/s1
InChIKeyFQPVAGMSUSGTOM-NBHGPNQESA-N
XLogP1.09
TPSA162.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-(1H-pyrazol-4-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-(1H-pyrazol-4-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-(1H-pyrazol-4-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide (CID 71135835) is N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-(1H-pyrazol-4-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-(1H-pyrazol-4-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-(1H-pyrazol-4-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NCc1cn[nH]c1.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-(1H-pyrazol-4-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is FQPVAGMSUSGTOM-NBHGPNQESA-N. The full InChI is InChI=1S/C26H36N6O5/c1-15(2)19(20(33)24(36)27-12-17-13-28-29-14-17)31-22(34)16(3)30-25(37)21(26(4,5)6)32-23(35)18-10-8-7-9-11-18/h7-11,13-16,19,21H,12H2,1-6H3,(H,27,36)(H,28,29)(H,30,37)(H,31,34)(H,32,35)/t16-,19-,21+/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-(1H-pyrazol-4-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide?
N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-(1H-pyrazol-4-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 512.61 g/mol, XLogP of 1.09, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-(1H-pyrazol-4-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 71135835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).