tert-butyl N-[(3R,6R)-7-[[5-chloro-2-(6-hydroxy-2-oxohexoxy)phenyl]methylamino]-6-methyl-4,7-dioxo-1-phenylheptan-3-yl]carbamate

C32H43ClN2O7 — CID 159000378

IUPACtert-butyl N-[(3R,6R)-7-[[5-chloro-2-(6-hydroxy-2-oxohexoxy)phenyl]methylamino]-6-methyl-4,7-dioxo-1-phenylheptan-3-yl]carbamate
SMILESC[C@H](CC(=O)[C@@H](CCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cc(Cl)ccc1OCC(=O)CCCCO
InChIInChI=1S/C32H43ClN2O7/c1-22(18-28(38)27(35-31(40)42-32(2,3)4)15-13-23-10-6-5-7-11-23)30(39)34-20-24-19-25(33)14-16-29(24)41-21-26(37)12-8-9-17-36/h5-7,10-11,14,16,19,22,27,36H,8-9,12-13,15,17-18,20-21H2,1-4H3,(H,34,39)(H,35,40)/t22-,27-/m1/s1
InChIKeyLNLGUSCDRRBKCJ-AJTFRIOCSA-N
MW603.16 g/mol
LogP5.19
Rot. Bonds17

About tert-butyl N-[(3R,6R)-7-[[5-chloro-2-(6-hydroxy-2-oxohexoxy)phenyl]methylamino]-6-methyl-4,7-dioxo-1-phenylheptan-3-yl]carbamate

tert-butyl N-[(3R,6R)-7-[[5-chloro-2-(6-hydroxy-2-oxohexoxy)phenyl]methylamino]-6-methyl-4,7-dioxo-1-phenylheptan-3-yl]carbamate (PubChem CID 159000378) has the molecular formula C32H43ClN2O7 and a molecular weight of 603.16 g/mol. Its IUPAC name is tert-butyl N-[(3R,6R)-7-[[5-chloro-2-(6-hydroxy-2-oxohexoxy)phenyl]methylamino]-6-methyl-4,7-dioxo-1-phenylheptan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6R)-7-[[5-chloro-2-(6-hydroxy-2-oxohexoxy)phenyl]methylamino]-6-methyl-4,7-dioxo-1-phenylheptan-3-yl]carbamate
PubChem CID159000378
Molecular FormulaC32H43ClN2O7
Molecular Weight603.16 g/mol
Exact Mass602.28
IUPAC Nametert-butyl N-[(3R,6R)-7-[[5-chloro-2-(6-hydroxy-2-oxohexoxy)phenyl]methylamino]-6-methyl-4,7-dioxo-1-phenylheptan-3-yl]carbamate
SMILESC[C@H](CC(=O)[C@@H](CCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cc(Cl)ccc1OCC(=O)CCCCO
InChIInChI=1S/C32H43ClN2O7/c1-22(18-28(38)27(35-31(40)42-32(2,3)4)15-13-23-10-6-5-7-11-23)30(39)34-20-24-19-25(33)14-16-29(24)41-21-26(37)12-8-9-17-36/h5-7,10-11,14,16,19,22,27,36H,8-9,12-13,15,17-18,20-21H2,1-4H3,(H,34,39)(H,35,40)/t22-,27-/m1/s1
InChIKeyLNLGUSCDRRBKCJ-AJTFRIOCSA-N
XLogP5.19
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.16
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R,6R)-7-[[5-chloro-2-(6-hydroxy-2-oxohexoxy)phenyl]methylamino]-6-methyl-4,7-dioxo-1-phenylheptan-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 14654683
(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-[2-(ethylamino)-2-oxoethoxy]phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 156653864
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
tert-butyl N-[1-(2,5-dichlorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate
CID 58784083
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299
tert-butyl N-[1-(4-chloro-2-fluorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate
CID 58783803
tert-butyl N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]carbamate
CID 102538086
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoic acid
CID 90092725
2-methylbutan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 118638342

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6R)-7-[[5-chloro-2-(6-hydroxy-2-oxohexoxy)phenyl]methylamino]-6-methyl-4,7-dioxo-1-phenylheptan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6R)-7-[[5-chloro-2-(6-hydroxy-2-oxohexoxy)phenyl]methylamino]-6-methyl-4,7-dioxo-1-phenylheptan-3-yl]carbamate (CID 159000378) is tert-butyl N-[(3R,6R)-7-[[5-chloro-2-(6-hydroxy-2-oxohexoxy)phenyl]methylamino]-6-methyl-4,7-dioxo-1-phenylheptan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6R)-7-[[5-chloro-2-(6-hydroxy-2-oxohexoxy)phenyl]methylamino]-6-methyl-4,7-dioxo-1-phenylheptan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6R)-7-[[5-chloro-2-(6-hydroxy-2-oxohexoxy)phenyl]methylamino]-6-methyl-4,7-dioxo-1-phenylheptan-3-yl]carbamate is C[C@H](CC(=O)[C@@H](CCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cc(Cl)ccc1OCC(=O)CCCCO.
What is the InChIKey of tert-butyl N-[(3R,6R)-7-[[5-chloro-2-(6-hydroxy-2-oxohexoxy)phenyl]methylamino]-6-methyl-4,7-dioxo-1-phenylheptan-3-yl]carbamate?
The InChIKey is LNLGUSCDRRBKCJ-AJTFRIOCSA-N. The full InChI is InChI=1S/C32H43ClN2O7/c1-22(18-28(38)27(35-31(40)42-32(2,3)4)15-13-23-10-6-5-7-11-23)30(39)34-20-24-19-25(33)14-16-29(24)41-21-26(37)12-8-9-17-36/h5-7,10-11,14,16,19,22,27,36H,8-9,12-13,15,17-18,20-21H2,1-4H3,(H,34,39)(H,35,40)/t22-,27-/m1/s1.
What are the key properties of tert-butyl N-[(3R,6R)-7-[[5-chloro-2-(6-hydroxy-2-oxohexoxy)phenyl]methylamino]-6-methyl-4,7-dioxo-1-phenylheptan-3-yl]carbamate?
tert-butyl N-[(3R,6R)-7-[[5-chloro-2-(6-hydroxy-2-oxohexoxy)phenyl]methylamino]-6-methyl-4,7-dioxo-1-phenylheptan-3-yl]carbamate has a molecular weight of 603.16 g/mol, XLogP of 5.19, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6R)-7-[[5-chloro-2-(6-hydroxy-2-oxohexoxy)phenyl]methylamino]-6-methyl-4,7-dioxo-1-phenylheptan-3-yl]carbamate is sourced from PubChem (CID 159000378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).