N-[6-[benzyl-[3-[benzyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-hydroxypropyl]amino]-6-oxohexyl]-N-tert-butylcarbamate

C39H59N4O7- — CID 57368102

IUPACN-[6-[benzyl-[3-[benzyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-hydroxypropyl]amino]-6-oxohexyl]-N-tert-butylcarbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)N(Cc1ccccc1)CC(O)CN(Cc1ccccc1)C(=O)CCCCCN(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C39H60N4O7/c1-38(2,3)43(37(48)49)26-18-10-16-24-35(46)42(28-32-21-13-8-14-22-32)30-33(44)29-41(27-31-19-11-7-12-20-31)34(45)23-15-9-17-25-40-36(47)50-39(4,5)6/h7-8,11-14,19-22,33,44H,9-10,15-18,23-30H2,1-6H3,(H,40,47)(H,48,49)/p-1
InChIKeyUVMHMESKRCBONC-UHFFFAOYSA-M
MW695.92 g/mol
LogP5.49
Rot. Bonds20

About N-[6-[benzyl-[3-[benzyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-hydroxypropyl]amino]-6-oxohexyl]-N-tert-butylcarbamate

N-[6-[benzyl-[3-[benzyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-hydroxypropyl]amino]-6-oxohexyl]-N-tert-butylcarbamate (PubChem CID 57368102) has the molecular formula C39H59N4O7- and a molecular weight of 695.92 g/mol. Its IUPAC name is N-[6-[benzyl-[3-[benzyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-hydroxypropyl]amino]-6-oxohexyl]-N-tert-butylcarbamate.

Molecular Properties

Compound NameN-[6-[benzyl-[3-[benzyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-hydroxypropyl]amino]-6-oxohexyl]-N-tert-butylcarbamate
PubChem CID57368102
Molecular FormulaC39H59N4O7-
Molecular Weight695.92 g/mol
Exact Mass695.44
IUPAC NameN-[6-[benzyl-[3-[benzyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-hydroxypropyl]amino]-6-oxohexyl]-N-tert-butylcarbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)N(Cc1ccccc1)CC(O)CN(Cc1ccccc1)C(=O)CCCCCN(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C39H60N4O7/c1-38(2,3)43(37(48)49)26-18-10-16-24-35(46)42(28-32-21-13-8-14-22-32)30-33(44)29-41(27-31-19-11-7-12-20-31)34(45)23-15-9-17-25-40-36(47)50-39(4,5)6/h7-8,11-14,19-22,33,44H,9-10,15-18,23-30H2,1-6H3,(H,40,47)(H,48,49)/p-1
InChIKeyUVMHMESKRCBONC-UHFFFAOYSA-M
XLogP5.49
TPSA142.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.92
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
benzyl 7-hydroxy-8-[(2-hydroxy-8-oxo-8-phenylmethoxyoctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate
CID 171814491
tert-butyl N-[6-[(2-methoxyphenyl)methyl-[8-[(2-methoxyphenyl)methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]octyl]amino]-6-oxohexyl]carbamate
CID 11094031
tert-butyl N-[3-[benzyl-[(2R)-3-chloro-2-hydroxypropyl]amino]propyl]carbamate
CID 11792629
tert-butyl N-[3-[benzyl-[(2S)-3-cyano-2-hydroxypropyl]amino]propyl]carbamate
CID 10617663
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
tert-butyl N-(2-hydroxy-5-phenylpentyl)carbamate
CID 90776674
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[8-(dibutylamino)-8-oxooctyl]carbamate
CID 54265387
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
tert-butyl N-[3-[3-[benzyl(methyl)amino]propylamino]propyl]carbamate
CID 130163649
2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 177475678

Frequently Asked Questions

What is the IUPAC name of N-[6-[benzyl-[3-[benzyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-hydroxypropyl]amino]-6-oxohexyl]-N-tert-butylcarbamate?
The IUPAC name of N-[6-[benzyl-[3-[benzyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-hydroxypropyl]amino]-6-oxohexyl]-N-tert-butylcarbamate (CID 57368102) is N-[6-[benzyl-[3-[benzyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-hydroxypropyl]amino]-6-oxohexyl]-N-tert-butylcarbamate.
What is the SMILES notation for N-[6-[benzyl-[3-[benzyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-hydroxypropyl]amino]-6-oxohexyl]-N-tert-butylcarbamate?
The canonical SMILES for N-[6-[benzyl-[3-[benzyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-hydroxypropyl]amino]-6-oxohexyl]-N-tert-butylcarbamate is CC(C)(C)OC(=O)NCCCCCC(=O)N(Cc1ccccc1)CC(O)CN(Cc1ccccc1)C(=O)CCCCCN(C(=O)[O-])C(C)(C)C.
What is the InChIKey of N-[6-[benzyl-[3-[benzyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-hydroxypropyl]amino]-6-oxohexyl]-N-tert-butylcarbamate?
The InChIKey is UVMHMESKRCBONC-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H60N4O7/c1-38(2,3)43(37(48)49)26-18-10-16-24-35(46)42(28-32-21-13-8-14-22-32)30-33(44)29-41(27-31-19-11-7-12-20-31)34(45)23-15-9-17-25-40-36(47)50-39(4,5)6/h7-8,11-14,19-22,33,44H,9-10,15-18,23-30H2,1-6H3,(H,40,47)(H,48,49)/p-1.
What are the key properties of N-[6-[benzyl-[3-[benzyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-hydroxypropyl]amino]-6-oxohexyl]-N-tert-butylcarbamate?
N-[6-[benzyl-[3-[benzyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-hydroxypropyl]amino]-6-oxohexyl]-N-tert-butylcarbamate has a molecular weight of 695.92 g/mol, XLogP of 5.49, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[benzyl-[3-[benzyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-hydroxypropyl]amino]-6-oxohexyl]-N-tert-butylcarbamate is sourced from PubChem (CID 57368102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).