tert-butyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]-N-[(2-chlorophenyl)methoxycarbonyl]carbamate

C29H48ClN3O5 — CID 54404300

IUPACtert-butyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]-N-[(2-chlorophenyl)methoxycarbonyl]carbamate
SMILESCCCCCN(CCCCC)C(=O)[C@@H](CCCCN)N(C(=O)OCc1ccccc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C29H48ClN3O5/c1-6-8-14-20-32(21-15-9-7-2)26(34)25(18-12-13-19-31)33(28(36)38-29(3,4)5)27(35)37-22-23-16-10-11-17-24(23)30/h10-11,16-17,25H,6-9,12-15,18-22,31H2,1-5H3/t25-/m1/s1
InChIKeyVPOPVTFBJOYSLT-RUZDIDTESA-N
MW554.17 g/mol
LogP6.92
Rot. Bonds16

About tert-butyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]-N-[(2-chlorophenyl)methoxycarbonyl]carbamate

tert-butyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]-N-[(2-chlorophenyl)methoxycarbonyl]carbamate (PubChem CID 54404300) has the molecular formula C29H48ClN3O5 and a molecular weight of 554.17 g/mol. Its IUPAC name is tert-butyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]-N-[(2-chlorophenyl)methoxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]-N-[(2-chlorophenyl)methoxycarbonyl]carbamate
PubChem CID54404300
Molecular FormulaC29H48ClN3O5
Molecular Weight554.17 g/mol
Exact Mass553.33
IUPAC Nametert-butyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]-N-[(2-chlorophenyl)methoxycarbonyl]carbamate
SMILESCCCCCN(CCCCC)C(=O)[C@@H](CCCCN)N(C(=O)OCc1ccccc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C29H48ClN3O5/c1-6-8-14-20-32(21-15-9-7-2)26(34)25(18-12-13-19-31)33(28(36)38-29(3,4)5)27(35)37-22-23-16-10-11-17-24(23)30/h10-11,16-17,25H,6-9,12-15,18-22,31H2,1-5H3/t25-/m1/s1
InChIKeyVPOPVTFBJOYSLT-RUZDIDTESA-N
XLogP6.92
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.17
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]-N-[(2-chlorophenyl)methoxycarbonyl]carbamate with MolForge

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Related Compounds

Tocris-1748
CID 6604907
3-[(S)-2-(2-Chloro-benzyloxycarbonylamino)-3-methyl-butyrylamino]-5-fluoro-4-oxo-pentanoic acid
CID 9866634
tert-butyl-N-[(1R)-5-(benzyloxycarbonylamino)-1-[methoxy(methyl)carbamoyl]pentyl]carbamate
CID 44523443
Cbz(2-Cl)-Cha-Ala((S)-2-oxopyrrolidin-3-yl)-al
CID 118737615
{(1R,2R)-1-[2-(2-Chloro-phenyl)-1-hydroxycarbamoyl-ethylcarbamoyl]-2-methyl-butyl}-carbamic acid benzyl ester
CID 44318322
[(S)-1-(1-Ethylcarbamoyl-butylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester
CID 44330903
[(S)-1-((S)-1-Ethylcarbamoyl-butylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester
CID 44330914
Cbz-Val-Phe(4-Cl)-CONHEt
CID 44405358
(3-chlorophenyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
CID 118737626
(2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid
CID 71461138
Cbz(2-Cl)-Val-Pro-Arg-CH2F
CID 126679727
H-Lys(2-Cl-Z)-OH
CID 2729003

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]-N-[(2-chlorophenyl)methoxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]-N-[(2-chlorophenyl)methoxycarbonyl]carbamate (CID 54404300) is tert-butyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]-N-[(2-chlorophenyl)methoxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]-N-[(2-chlorophenyl)methoxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]-N-[(2-chlorophenyl)methoxycarbonyl]carbamate is CCCCCN(CCCCC)C(=O)[C@@H](CCCCN)N(C(=O)OCc1ccccc1Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]-N-[(2-chlorophenyl)methoxycarbonyl]carbamate?
The InChIKey is VPOPVTFBJOYSLT-RUZDIDTESA-N. The full InChI is InChI=1S/C29H48ClN3O5/c1-6-8-14-20-32(21-15-9-7-2)26(34)25(18-12-13-19-31)33(28(36)38-29(3,4)5)27(35)37-22-23-16-10-11-17-24(23)30/h10-11,16-17,25H,6-9,12-15,18-22,31H2,1-5H3/t25-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]-N-[(2-chlorophenyl)methoxycarbonyl]carbamate?
tert-butyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]-N-[(2-chlorophenyl)methoxycarbonyl]carbamate has a molecular weight of 554.17 g/mol, XLogP of 6.92, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]-N-[(2-chlorophenyl)methoxycarbonyl]carbamate is sourced from PubChem (CID 54404300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).