tert-butyl N-[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-[[(2S,3R)-1-[[(1R)-1,2-diamino-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate

C31H43ClN6O7 — CID 144791132

IUPACtert-butyl N-[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-[[(2S,3R)-1-[[(1R)-1,2-diamino-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@@H](N)C(N)=O
InChIInChI=1S/C31H43ClN6O7/c1-17(44-30(2,3)4)23(28(42)38-24(33)25(34)39)37-27(41)22(16-35-29(43)45-31(5,6)7)36-26(40)20-10-8-18(9-11-20)19-12-14-21(32)15-13-19/h8-15,17,22-24H,16,33H2,1-7H3,(H2,34,39)(H,35,43)(H,36,40)(H,37,41)(H,38,42)/t17-,22+,23+,24-/m1/s1
InChIKeyMPUQRZZQVYWZPF-XECWOPBBSA-N
MW647.17 g/mol
LogP2.20
Rot. Bonds12

About tert-butyl N-[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-[[(2S,3R)-1-[[(1R)-1,2-diamino-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate

tert-butyl N-[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-[[(2S,3R)-1-[[(1R)-1,2-diamino-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate (PubChem CID 144791132) has the molecular formula C31H43ClN6O7 and a molecular weight of 647.17 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-[[(2S,3R)-1-[[(1R)-1,2-diamino-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-[[(2S,3R)-1-[[(1R)-1,2-diamino-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate
PubChem CID144791132
Molecular FormulaC31H43ClN6O7
Molecular Weight647.17 g/mol
Exact Mass646.29
IUPAC Nametert-butyl N-[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-[[(2S,3R)-1-[[(1R)-1,2-diamino-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@@H](N)C(N)=O
InChIInChI=1S/C31H43ClN6O7/c1-17(44-30(2,3)4)23(28(42)38-24(33)25(34)39)37-27(41)22(16-35-29(43)45-31(5,6)7)36-26(40)20-10-8-18(9-11-20)19-12-14-21(32)15-13-19/h8-15,17,22-24H,16,33H2,1-7H3,(H2,34,39)(H,35,43)(H,36,40)(H,37,41)(H,38,42)/t17-,22+,23+,24-/m1/s1
InChIKeyMPUQRZZQVYWZPF-XECWOPBBSA-N
XLogP2.20
TPSA203.97 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.17
LogP ≤ 52.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-[[(2S,3R)-1-[[(1R)-1,2-diamino-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

2-[[2-amino-2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 123296620
tert-butyl N-[1-[(4-chlorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 20814870
tert-butyl (2R,3S)-2-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 25497639
2-[[2-amino-2-[[2-[[2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 123160991
tert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate
CID 80703086
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939772
tert-butyl N-[(2S)-3-(dimethylamino)-3-oxo-2-[(4-pyridin-4-ylbenzoyl)amino]propyl]carbamate
CID 58893971
N-[(2S)-3-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(1R)-1-amino-3-(tert-butylamino)-2,3-dioxopropyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)benzamide
CID 144791318
N-[(2S)-3-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(1R)-1-amino-3-(butylamino)-2,3-dioxopropyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)benzamide
CID 144791175
tert-butyl N-[6-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-5-[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]propanoylamino]-6-oxohexyl]carbamate
CID 123770542
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3994414

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-[[(2S,3R)-1-[[(1R)-1,2-diamino-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-[[(2S,3R)-1-[[(1R)-1,2-diamino-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate (CID 144791132) is tert-butyl N-[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-[[(2S,3R)-1-[[(1R)-1,2-diamino-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-[[(2S,3R)-1-[[(1R)-1,2-diamino-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-[[(2S,3R)-1-[[(1R)-1,2-diamino-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate is C[C@@H](OC(C)(C)C)[C@H](NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@@H](N)C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-[[(2S,3R)-1-[[(1R)-1,2-diamino-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is MPUQRZZQVYWZPF-XECWOPBBSA-N. The full InChI is InChI=1S/C31H43ClN6O7/c1-17(44-30(2,3)4)23(28(42)38-24(33)25(34)39)37-27(41)22(16-35-29(43)45-31(5,6)7)36-26(40)20-10-8-18(9-11-20)19-12-14-21(32)15-13-19/h8-15,17,22-24H,16,33H2,1-7H3,(H2,34,39)(H,35,43)(H,36,40)(H,37,41)(H,38,42)/t17-,22+,23+,24-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-[[(2S,3R)-1-[[(1R)-1,2-diamino-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-[[(2S,3R)-1-[[(1R)-1,2-diamino-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 647.17 g/mol, XLogP of 2.20, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-[[(2S,3R)-1-[[(1R)-1,2-diamino-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 144791132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).