N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-3-[(1-methylimidazol-2-yl)methoxy]benzamide

C32H44N6O6 — CID 89307368

IUPACN-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-3-[(1-methylimidazol-2-yl)methoxy]benzamide
SMILESC=C(C)[C@H](NC(=O)c1cccc(OCc2nccn2C)c1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)C(=O)NC1CCCCC1)C(C)C
InChIInChI=1S/C32H44N6O6/c1-19(2)26(28(39)32(43)35-23-12-8-7-9-13-23)36-29(40)21(5)34-31(42)27(20(3)4)37-30(41)22-11-10-14-24(17-22)44-18-25-33-15-16-38(25)6/h10-11,14-17,19,21,23,26-27H,3,7-9,12-13,18H2,1-2,4-6H3,(H,34,42)(H,35,43)(H,36,40)(H,37,41)/t21-,26-,27-/m0/s1
InChIKeyOJZBCAFUNVJYAE-PUUVEUEGSA-N
MW608.74 g/mol
LogP2.34
Rot. Bonds14

About N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-3-[(1-methylimidazol-2-yl)methoxy]benzamide

N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-3-[(1-methylimidazol-2-yl)methoxy]benzamide (PubChem CID 89307368) has the molecular formula C32H44N6O6 and a molecular weight of 608.74 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-3-[(1-methylimidazol-2-yl)methoxy]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-3-[(1-methylimidazol-2-yl)methoxy]benzamide
PubChem CID89307368
Molecular FormulaC32H44N6O6
Molecular Weight608.74 g/mol
Exact Mass608.33
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-3-[(1-methylimidazol-2-yl)methoxy]benzamide
SMILESC=C(C)[C@H](NC(=O)c1cccc(OCc2nccn2C)c1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)C(=O)NC1CCCCC1)C(C)C
InChIInChI=1S/C32H44N6O6/c1-19(2)26(28(39)32(43)35-23-12-8-7-9-13-23)36-29(40)21(5)34-31(42)27(20(3)4)37-30(41)22-11-10-14-24(17-22)44-18-25-33-15-16-38(25)6/h10-11,14-17,19,21,23,26-27H,3,7-9,12-13,18H2,1-2,4-6H3,(H,34,42)(H,35,43)(H,36,40)(H,37,41)/t21-,26-,27-/m0/s1
InChIKeyOJZBCAFUNVJYAE-PUUVEUEGSA-N
XLogP2.34
TPSA160.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.74
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-3-[(1-methylimidazol-2-yl)methoxy]benzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-3-[(1-methylimidazol-2-yl)methoxy]benzamide (CID 89307368) is N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-3-[(1-methylimidazol-2-yl)methoxy]benzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-3-[(1-methylimidazol-2-yl)methoxy]benzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-3-[(1-methylimidazol-2-yl)methoxy]benzamide is C=C(C)[C@H](NC(=O)c1cccc(OCc2nccn2C)c1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)C(=O)NC1CCCCC1)C(C)C.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-3-[(1-methylimidazol-2-yl)methoxy]benzamide?
The InChIKey is OJZBCAFUNVJYAE-PUUVEUEGSA-N. The full InChI is InChI=1S/C32H44N6O6/c1-19(2)26(28(39)32(43)35-23-12-8-7-9-13-23)36-29(40)21(5)34-31(42)27(20(3)4)37-30(41)22-11-10-14-24(17-22)44-18-25-33-15-16-38(25)6/h10-11,14-17,19,21,23,26-27H,3,7-9,12-13,18H2,1-2,4-6H3,(H,34,42)(H,35,43)(H,36,40)(H,37,41)/t21-,26-,27-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-3-[(1-methylimidazol-2-yl)methoxy]benzamide?
N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-3-[(1-methylimidazol-2-yl)methoxy]benzamide has a molecular weight of 608.74 g/mol, XLogP of 2.34, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-3-[(1-methylimidazol-2-yl)methoxy]benzamide is sourced from PubChem (CID 89307368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).