tert-butyl N-[5-amino-1-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1,5-dioxopentan-2-yl]carbamate

C25H39ClN4O4 — CID 11562318

IUPACtert-butyl N-[5-amino-1-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCN(C)C1(Cc2ccc(Cl)cc2)CCC(NC(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H39ClN4O4/c1-24(2,3)34-23(33)29-20(10-11-21(27)31)22(32)28-19-12-14-25(15-13-19,30(4)5)16-17-6-8-18(26)9-7-17/h6-9,19-20H,10-16H2,1-5H3,(H2,27,31)(H,28,32)(H,29,33)
InChIKeyAWJKJSPKEQNQCF-UHFFFAOYSA-N
MW495.06 g/mol
LogP3.40
Rot. Bonds9

About tert-butyl N-[5-amino-1-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 11562318) has the molecular formula C25H39ClN4O4 and a molecular weight of 495.06 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID11562318
Molecular FormulaC25H39ClN4O4
Molecular Weight495.06 g/mol
Exact Mass494.27
IUPAC Nametert-butyl N-[5-amino-1-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCN(C)C1(Cc2ccc(Cl)cc2)CCC(NC(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H39ClN4O4/c1-24(2,3)34-23(33)29-20(10-11-21(27)31)22(32)28-19-12-14-25(15-13-19,30(4)5)16-17-6-8-18(26)9-7-17/h6-9,19-20H,10-16H2,1-5H3,(H2,27,31)(H,28,32)(H,29,33)
InChIKeyAWJKJSPKEQNQCF-UHFFFAOYSA-N
XLogP3.40
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.06
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[5-amino-1-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1,5-dioxopentan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 11510324
tert-butyl N-[(2S)-5-amino-1-(3-bromo-5-chloroanilino)-1,5-dioxopentan-2-yl]carbamate
CID 155189410
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063058
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060733
tert-butyl N-[3-[(4-chlorophenyl)methylamino]cyclobutyl]carbamate
CID 80558975
5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 69069316
tert-butyl N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-3-yl]carbamate
CID 23590477
tert-butyl N-[(2S)-5-amino-1-[[1-(4-methylsulfonylphenyl)cyclopropyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 156858823
5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 175192087

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 11562318) is tert-butyl N-[5-amino-1-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1,5-dioxopentan-2-yl]carbamate is CN(C)C1(Cc2ccc(Cl)cc2)CCC(NC(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[5-amino-1-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is AWJKJSPKEQNQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39ClN4O4/c1-24(2,3)34-23(33)29-20(10-11-21(27)31)22(32)28-19-12-14-25(15-13-19,30(4)5)16-17-6-8-18(26)9-7-17/h6-9,19-20H,10-16H2,1-5H3,(H2,27,31)(H,28,32)(H,29,33).
What are the key properties of tert-butyl N-[5-amino-1-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 495.06 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 11562318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).