(3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-[methoxy(methyl)amino]-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C30H47ClN4O6 — CID 166748743

IUPAC(3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-[methoxy(methyl)amino]-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCN(C)C(=O)CCC(NC(=O)C(CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1)C(=O)N(C)OC
InChIInChI=1S/C30H47ClN4O6/c1-5-6-10-18-34(2)27(36)17-16-25(29(38)35(3)40-4)32-28(37)26(20-22-12-8-7-9-13-22)33-30(39)41-21-23-14-11-15-24(31)19-23/h11,14-15,19,22,25-26H,5-10,12-13,16-18,20-21H2,1-4H3,(H,32,37)(H,33,39)
InChIKeySFZTVEWGCGHHER-UHFFFAOYSA-N
MW595.18 g/mol
LogP4.84
Rot. Bonds16

About (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-[methoxy(methyl)amino]-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

(3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-[methoxy(methyl)amino]-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 166748743) has the molecular formula C30H47ClN4O6 and a molecular weight of 595.18 g/mol. Its IUPAC name is (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-[methoxy(methyl)amino]-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-[methoxy(methyl)amino]-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID166748743
Molecular FormulaC30H47ClN4O6
Molecular Weight595.18 g/mol
Exact Mass594.32
IUPAC Name(3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-[methoxy(methyl)amino]-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCN(C)C(=O)CCC(NC(=O)C(CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1)C(=O)N(C)OC
InChIInChI=1S/C30H47ClN4O6/c1-5-6-10-18-34(2)27(36)17-16-25(29(38)35(3)40-4)32-28(37)26(20-22-12-8-7-9-13-22)33-30(39)41-21-23-14-11-15-24(31)19-23/h11,14-15,19,22,25-26H,5-10,12-13,16-18,20-21H2,1-4H3,(H,32,37)(H,33,39)
InChIKeySFZTVEWGCGHHER-UHFFFAOYSA-N
XLogP4.84
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.18
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-[methoxy(methyl)amino]-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-[methoxy(methyl)amino]-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 166748743) is (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-[methoxy(methyl)amino]-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-[methoxy(methyl)amino]-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-[methoxy(methyl)amino]-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CCCCCN(C)C(=O)CCC(NC(=O)C(CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1)C(=O)N(C)OC.
What is the InChIKey of (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-[methoxy(methyl)amino]-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is SFZTVEWGCGHHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47ClN4O6/c1-5-6-10-18-34(2)27(36)17-16-25(29(38)35(3)40-4)32-28(37)26(20-22-12-8-7-9-13-22)33-30(39)41-21-23-14-11-15-24(31)19-23/h11,14-15,19,22,25-26H,5-10,12-13,16-18,20-21H2,1-4H3,(H,32,37)(H,33,39).
What are the key properties of (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-[methoxy(methyl)amino]-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
(3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-[methoxy(methyl)amino]-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 595.18 g/mol, XLogP of 4.84, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-[methoxy(methyl)amino]-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 166748743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).