tert-butyl N-[(4R)-5-amino-4-[(4-amino-3,5-dichlorophenyl)methyl-(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamate

C31H36Cl2N4O4 — CID 57227911

IUPACtert-butyl N-[(4R)-5-amino-4-[(4-amino-3,5-dichlorophenyl)methyl-(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@H](C(N)=O)N(Cc1cc(Cl)c(N)c(Cl)c1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36Cl2N4O4/c1-31(2,3)41-30(40)36-16-10-15-25(28(35)38)37(19-20-17-23(32)27(34)24(33)18-20)29(39)26(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-14,17-18,25-26H,10,15-16,19,34H2,1-3H3,(H2,35,38)(H,36,40)/t25-/m1/s1
InChIKeyFUHODZINOCSWEY-RUZDIDTESA-N
MW599.56 g/mol
LogP5.90
Rot. Bonds11

About tert-butyl N-[(4R)-5-amino-4-[(4-amino-3,5-dichlorophenyl)methyl-(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamate

tert-butyl N-[(4R)-5-amino-4-[(4-amino-3,5-dichlorophenyl)methyl-(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamate (PubChem CID 57227911) has the molecular formula C31H36Cl2N4O4 and a molecular weight of 599.56 g/mol. Its IUPAC name is tert-butyl N-[(4R)-5-amino-4-[(4-amino-3,5-dichlorophenyl)methyl-(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-5-amino-4-[(4-amino-3,5-dichlorophenyl)methyl-(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamate
PubChem CID57227911
Molecular FormulaC31H36Cl2N4O4
Molecular Weight599.56 g/mol
Exact Mass598.21
IUPAC Nametert-butyl N-[(4R)-5-amino-4-[(4-amino-3,5-dichlorophenyl)methyl-(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@H](C(N)=O)N(Cc1cc(Cl)c(N)c(Cl)c1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36Cl2N4O4/c1-31(2,3)41-30(40)36-16-10-15-25(28(35)38)37(19-20-17-23(32)27(34)24(33)18-20)29(39)26(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-14,17-18,25-26H,10,15-16,19,34H2,1-3H3,(H2,35,38)(H,36,40)/t25-/m1/s1
InChIKeyFUHODZINOCSWEY-RUZDIDTESA-N
XLogP5.90
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.56
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-amino-5-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1-oxopentan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
CID 69219294
tert-butyl N-[(4S)-4-[benzyl(methyl)amino]-5-oxo-5-(3-phenylpropylamino)pentyl]carbamate
CID 86757003
tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[(2,2-diphenylacetyl)amino]propyl]carbamate;2,2-diphenylacetyl chloride
CID 159376619
(2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-hydroxyphenyl)methyl]amino]hexanamide
CID 57028880
benzyl-[(2S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamic acid
CID 67188552
tert-butyl N-[(5S)-6-amino-5-[benzyl-[4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pent-2-enoyl]amino]-6-oxohexyl]carbamate
CID 57283723
(2R)-2-[(2,2-diphenylacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 57003628
(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide
CID 54233439
4-[[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid
CID 118305295
benzyl (2S)-2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 68855832
tert-butyl N-[4-amino-5-(1-phenylethoxy)pentyl]carbamate
CID 68703119
tert-butyl N-[(2S)-1-amino-5-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxopentan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
CID 87737239

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-5-amino-4-[(4-amino-3,5-dichlorophenyl)methyl-(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-5-amino-4-[(4-amino-3,5-dichlorophenyl)methyl-(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamate (CID 57227911) is tert-butyl N-[(4R)-5-amino-4-[(4-amino-3,5-dichlorophenyl)methyl-(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-5-amino-4-[(4-amino-3,5-dichlorophenyl)methyl-(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-5-amino-4-[(4-amino-3,5-dichlorophenyl)methyl-(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamate is CC(C)(C)OC(=O)NCCC[C@H](C(N)=O)N(Cc1cc(Cl)c(N)c(Cl)c1)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(4R)-5-amino-4-[(4-amino-3,5-dichlorophenyl)methyl-(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamate?
The InChIKey is FUHODZINOCSWEY-RUZDIDTESA-N. The full InChI is InChI=1S/C31H36Cl2N4O4/c1-31(2,3)41-30(40)36-16-10-15-25(28(35)38)37(19-20-17-23(32)27(34)24(33)18-20)29(39)26(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-14,17-18,25-26H,10,15-16,19,34H2,1-3H3,(H2,35,38)(H,36,40)/t25-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-5-amino-4-[(4-amino-3,5-dichlorophenyl)methyl-(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamate?
tert-butyl N-[(4R)-5-amino-4-[(4-amino-3,5-dichlorophenyl)methyl-(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamate has a molecular weight of 599.56 g/mol, XLogP of 5.90, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-5-amino-4-[(4-amino-3,5-dichlorophenyl)methyl-(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamate is sourced from PubChem (CID 57227911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).