4-chloro-N-[[(3S,5S)-1-[(3,5-dimethylcyclohexyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]-3-(iodomethyl)benzamide

C28H44ClIN4O2 — CID 89330561

IUPAC4-chloro-N-[[(3S,5S)-1-[(3,5-dimethylcyclohexyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]-3-(iodomethyl)benzamide
SMILESCC1CC(C)CC(CN2CC[C@@H](CNC(=O)c3ccc(Cl)c(CI)c3)N[C@@H](CCNC(C)C)C2=O)C1
InChIInChI=1S/C28H44ClIN4O2/c1-18(2)31-9-7-26-28(36)34(17-21-12-19(3)11-20(4)13-21)10-8-24(33-26)16-32-27(35)22-5-6-25(29)23(14-22)15-30/h5-6,14,18-21,24,26,31,33H,7-13,15-17H2,1-4H3,(H,32,35)/t19?,20?,21?,24-,26-/m0/s1
InChIKeyHSLOEJHJJMPFRJ-KCBDBYEYSA-N
MW631.04 g/mol
LogP5.02
Rot. Bonds10

About 4-chloro-N-[[(3S,5S)-1-[(3,5-dimethylcyclohexyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]-3-(iodomethyl)benzamide

4-chloro-N-[[(3S,5S)-1-[(3,5-dimethylcyclohexyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]-3-(iodomethyl)benzamide (PubChem CID 89330561) has the molecular formula C28H44ClIN4O2 and a molecular weight of 631.04 g/mol. Its IUPAC name is 4-chloro-N-[[(3S,5S)-1-[(3,5-dimethylcyclohexyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]-3-(iodomethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[[(3S,5S)-1-[(3,5-dimethylcyclohexyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]-3-(iodomethyl)benzamide
PubChem CID89330561
Molecular FormulaC28H44ClIN4O2
Molecular Weight631.04 g/mol
Exact Mass630.22
IUPAC Name4-chloro-N-[[(3S,5S)-1-[(3,5-dimethylcyclohexyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]-3-(iodomethyl)benzamide
SMILESCC1CC(C)CC(CN2CC[C@@H](CNC(=O)c3ccc(Cl)c(CI)c3)N[C@@H](CCNC(C)C)C2=O)C1
InChIInChI=1S/C28H44ClIN4O2/c1-18(2)31-9-7-26-28(36)34(17-21-12-19(3)11-20(4)13-21)10-8-24(33-26)16-32-27(35)22-5-6-25(29)23(14-22)15-30/h5-6,14,18-21,24,26,31,33H,7-13,15-17H2,1-4H3,(H,32,35)/t19?,20?,21?,24-,26-/m0/s1
InChIKeyHSLOEJHJJMPFRJ-KCBDBYEYSA-N
XLogP5.02
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.04
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(3S,5S)-1-[(3,5-dimethylcyclohexyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]-3-(iodomethyl)benzamide?
The IUPAC name of 4-chloro-N-[[(3S,5S)-1-[(3,5-dimethylcyclohexyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]-3-(iodomethyl)benzamide (CID 89330561) is 4-chloro-N-[[(3S,5S)-1-[(3,5-dimethylcyclohexyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]-3-(iodomethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[[(3S,5S)-1-[(3,5-dimethylcyclohexyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]-3-(iodomethyl)benzamide?
The canonical SMILES for 4-chloro-N-[[(3S,5S)-1-[(3,5-dimethylcyclohexyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]-3-(iodomethyl)benzamide is CC1CC(C)CC(CN2CC[C@@H](CNC(=O)c3ccc(Cl)c(CI)c3)N[C@@H](CCNC(C)C)C2=O)C1.
What is the InChIKey of 4-chloro-N-[[(3S,5S)-1-[(3,5-dimethylcyclohexyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]-3-(iodomethyl)benzamide?
The InChIKey is HSLOEJHJJMPFRJ-KCBDBYEYSA-N. The full InChI is InChI=1S/C28H44ClIN4O2/c1-18(2)31-9-7-26-28(36)34(17-21-12-19(3)11-20(4)13-21)10-8-24(33-26)16-32-27(35)22-5-6-25(29)23(14-22)15-30/h5-6,14,18-21,24,26,31,33H,7-13,15-17H2,1-4H3,(H,32,35)/t19?,20?,21?,24-,26-/m0/s1.
What are the key properties of 4-chloro-N-[[(3S,5S)-1-[(3,5-dimethylcyclohexyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]-3-(iodomethyl)benzamide?
4-chloro-N-[[(3S,5S)-1-[(3,5-dimethylcyclohexyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]-3-(iodomethyl)benzamide has a molecular weight of 631.04 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(3S,5S)-1-[(3,5-dimethylcyclohexyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]-3-(iodomethyl)benzamide is sourced from PubChem (CID 89330561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).