2,2-dimethylpropyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate

C54H62N4O7 — CID 10700859

IUPAC2,2-dimethylpropyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)OCC(C)(C)C)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H62N4O7/c1-39(2)35-46(57-52(63)64-37-41-23-13-7-14-24-41)51(62)56-47(36-40-21-11-6-12-22-40)50(61)55-45(32-34-49(60)65-38-53(3,4)5)31-33-48(59)58-54(42-25-15-8-16-26-42,43-27-17-9-18-28-43)44-29-19-10-20-30-44/h6-30,32,34,39,45-47H,31,33,35-38H2,1-5H3,(H,55,61)(H,56,62)(H,57,63)(H,58,59)/b34-32+/t45-,46-,47-/m0/s1
InChIKeyYHCCWAPILVCGCH-YJJYCJBXSA-N
MW879.11 g/mol
LogP8.57
Rot. Bonds21

About 2,2-dimethylpropyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate

2,2-dimethylpropyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate (PubChem CID 10700859) has the molecular formula C54H62N4O7 and a molecular weight of 879.11 g/mol. Its IUPAC name is 2,2-dimethylpropyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate.

Molecular Properties

Compound Name2,2-dimethylpropyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
PubChem CID10700859
Molecular FormulaC54H62N4O7
Molecular Weight879.11 g/mol
Exact Mass878.46
IUPAC Name2,2-dimethylpropyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)OCC(C)(C)C)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H62N4O7/c1-39(2)35-46(57-52(63)64-37-41-23-13-7-14-24-41)51(62)56-47(36-40-21-11-6-12-22-40)50(61)55-45(32-34-49(60)65-38-53(3,4)5)31-33-48(59)58-54(42-25-15-8-16-26-42,43-27-17-9-18-28-43)44-29-19-10-20-30-44/h6-30,32,34,39,45-47H,31,33,35-38H2,1-5H3,(H,55,61)(H,56,62)(H,57,63)(H,58,59)/b34-32+/t45-,46-,47-/m0/s1
InChIKeyYHCCWAPILVCGCH-YJJYCJBXSA-N
XLogP8.57
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.11
LogP ≤ 58.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate with MolForge

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Related Compounds

ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 10581057
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 10700778
ethyl (E,4S)-4-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 10653026
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10819586
(E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid
CID 6478234
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10796035
benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(E,4S)-1-(5-nitro-2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10533898
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-[6-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10748546
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-ethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
CID 6478255
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-1-nitro-6-oxo-6-(tritylamino)hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10653038
(4S)-6-methyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hept-2-enoic acid
CID 139914099
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(2,5-dihydropyrrol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 6478174

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate?
The IUPAC name of 2,2-dimethylpropyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate (CID 10700859) is 2,2-dimethylpropyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate.
What is the SMILES notation for 2,2-dimethylpropyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate?
The canonical SMILES for 2,2-dimethylpropyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)OCC(C)(C)C)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2-dimethylpropyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate?
The InChIKey is YHCCWAPILVCGCH-YJJYCJBXSA-N. The full InChI is InChI=1S/C54H62N4O7/c1-39(2)35-46(57-52(63)64-37-41-23-13-7-14-24-41)51(62)56-47(36-40-21-11-6-12-22-40)50(61)55-45(32-34-49(60)65-38-53(3,4)5)31-33-48(59)58-54(42-25-15-8-16-26-42,43-27-17-9-18-28-43)44-29-19-10-20-30-44/h6-30,32,34,39,45-47H,31,33,35-38H2,1-5H3,(H,55,61)(H,56,62)(H,57,63)(H,58,59)/b34-32+/t45-,46-,47-/m0/s1.
What are the key properties of 2,2-dimethylpropyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate?
2,2-dimethylpropyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate has a molecular weight of 879.11 g/mol, XLogP of 8.57, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate is sourced from PubChem (CID 10700859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).