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

C26H39ClN4O6 — CID 156858054

IUPAC(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCON(C)C(=O)[C@H](CCC(=O)N(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C26H39ClN4O6/c1-30(2)23(32)14-13-21(25(34)31(3)36-4)28-24(33)22(16-18-9-6-5-7-10-18)29-26(35)37-17-19-11-8-12-20(27)15-19/h8,11-12,15,18,21-22H,5-7,9-10,13-14,16-17H2,1-4H3,(H,28,33)(H,29,35)/t21-,22-/m0/s1
InChIKeyLHSQDUNYVXAEDX-VXKWHMMOSA-N
MW539.07 g/mol
LogP3.28
Rot. Bonds12

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

(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 156858054) has the molecular formula C26H39ClN4O6 and a molecular weight of 539.07 g/mol. Its IUPAC name is (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID156858054
Molecular FormulaC26H39ClN4O6
Molecular Weight539.07 g/mol
Exact Mass538.26
IUPAC Name(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCON(C)C(=O)[C@H](CCC(=O)N(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C26H39ClN4O6/c1-30(2)23(32)14-13-21(25(34)31(3)36-4)28-24(33)22(16-18-9-6-5-7-10-18)29-26(35)37-17-19-11-8-12-20(27)15-19/h8,11-12,15,18,21-22H,5-7,9-10,13-14,16-17H2,1-4H3,(H,28,33)(H,29,35)/t21-,22-/m0/s1
InChIKeyLHSQDUNYVXAEDX-VXKWHMMOSA-N
XLogP3.28
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.07
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 156858054) is (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CON(C)C(=O)[C@H](CCC(=O)N(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is LHSQDUNYVXAEDX-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H39ClN4O6/c1-30(2)23(32)14-13-21(25(34)31(3)36-4)28-24(33)22(16-18-9-6-5-7-10-18)29-26(35)37-17-19-11-8-12-20(27)15-19/h8,11-12,15,18,21-22H,5-7,9-10,13-14,16-17H2,1-4H3,(H,28,33)(H,29,35)/t21-,22-/m0/s1.
What are the key properties of (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 539.07 g/mol, XLogP of 3.28, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 156858054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).