benzyl N-[4-[2,2-diphenylethyl-[(2S)-2-(9H-fluoren-9-ylmethylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]carbamate

C50H54N4O8 — CID 142705163

IUPACbenzyl N-[4-[2,2-diphenylethyl-[(2S)-2-(9H-fluoren-9-ylmethylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@H](OC(=O)NCC1c2ccccc2-c2ccccc21)C(=O)N(CCC(=O)CNC(=O)OCc1ccccc1)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C50H54N4O8/c1-50(2,3)62-49(59)51-29-27-45(61-48(58)53-32-43-41-25-15-13-23-39(41)40-24-14-16-26-42(40)43)46(56)54(33-44(36-19-9-5-10-20-36)37-21-11-6-12-22-37)30-28-38(55)31-52-47(57)60-34-35-17-7-4-8-18-35/h4-26,43-45H,27-34H2,1-3H3,(H,51,59)(H,52,57)(H,53,58)/t45-/m0/s1
InChIKeyNQQIRYJYNHBCKD-GWHBCOKCSA-N
MW839.00 g/mol
LogP8.35
Rot. Bonds18

About benzyl N-[4-[2,2-diphenylethyl-[(2S)-2-(9H-fluoren-9-ylmethylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]carbamate

benzyl N-[4-[2,2-diphenylethyl-[(2S)-2-(9H-fluoren-9-ylmethylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]carbamate (PubChem CID 142705163) has the molecular formula C50H54N4O8 and a molecular weight of 839.00 g/mol. Its IUPAC name is benzyl N-[4-[2,2-diphenylethyl-[(2S)-2-(9H-fluoren-9-ylmethylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[2,2-diphenylethyl-[(2S)-2-(9H-fluoren-9-ylmethylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]carbamate
PubChem CID142705163
Molecular FormulaC50H54N4O8
Molecular Weight839.00 g/mol
Exact Mass838.39
IUPAC Namebenzyl N-[4-[2,2-diphenylethyl-[(2S)-2-(9H-fluoren-9-ylmethylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@H](OC(=O)NCC1c2ccccc2-c2ccccc21)C(=O)N(CCC(=O)CNC(=O)OCc1ccccc1)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C50H54N4O8/c1-50(2,3)62-49(59)51-29-27-45(61-48(58)53-32-43-41-25-15-13-23-39(41)40-24-14-16-26-42(40)43)46(56)54(33-44(36-19-9-5-10-20-36)37-21-11-6-12-22-37)30-28-38(55)31-52-47(57)60-34-35-17-7-4-8-18-35/h4-26,43-45H,27-34H2,1-3H3,(H,51,59)(H,52,57)(H,53,58)/t45-/m0/s1
InChIKeyNQQIRYJYNHBCKD-GWHBCOKCSA-N
XLogP8.35
TPSA152.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.00
LogP ≤ 58.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl N-[4-[2,2-diphenylethyl-[(2S)-2-(9H-fluoren-9-ylmethylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]carbamate with MolForge

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Related Compounds

benzyl N-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-[(2S)-2-phenylbutyl]amino]-2-oxobutyl]carbamate
CID 67372181
tert-butyl N-[4-[2,2-diphenylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-2-oxobutyl]carbamate
CID 70970158
benzyl (3S)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-(2-phenylethyl)amino]-4-oxobutanoate
CID 58150463
2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-[3-oxo-4-(phenylmethoxycarbonylamino)butyl]amino]acetic acid
CID 69009777
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoic acid
CID 69012512
benzyl N-(5,5-dimethyl-2-oxohexyl)carbamate
CID 165468544
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 74765314
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoic acid
CID 121366415

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2,2-diphenylethyl-[(2S)-2-(9H-fluoren-9-ylmethylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-[2,2-diphenylethyl-[(2S)-2-(9H-fluoren-9-ylmethylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]carbamate (CID 142705163) is benzyl N-[4-[2,2-diphenylethyl-[(2S)-2-(9H-fluoren-9-ylmethylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[2,2-diphenylethyl-[(2S)-2-(9H-fluoren-9-ylmethylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-[2,2-diphenylethyl-[(2S)-2-(9H-fluoren-9-ylmethylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]carbamate is CC(C)(C)OC(=O)NCC[C@H](OC(=O)NCC1c2ccccc2-c2ccccc21)C(=O)N(CCC(=O)CNC(=O)OCc1ccccc1)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[4-[2,2-diphenylethyl-[(2S)-2-(9H-fluoren-9-ylmethylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]carbamate?
The InChIKey is NQQIRYJYNHBCKD-GWHBCOKCSA-N. The full InChI is InChI=1S/C50H54N4O8/c1-50(2,3)62-49(59)51-29-27-45(61-48(58)53-32-43-41-25-15-13-23-39(41)40-24-14-16-26-42(40)43)46(56)54(33-44(36-19-9-5-10-20-36)37-21-11-6-12-22-37)30-28-38(55)31-52-47(57)60-34-35-17-7-4-8-18-35/h4-26,43-45H,27-34H2,1-3H3,(H,51,59)(H,52,57)(H,53,58)/t45-/m0/s1.
What are the key properties of benzyl N-[4-[2,2-diphenylethyl-[(2S)-2-(9H-fluoren-9-ylmethylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]carbamate?
benzyl N-[4-[2,2-diphenylethyl-[(2S)-2-(9H-fluoren-9-ylmethylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]carbamate has a molecular weight of 839.00 g/mol, XLogP of 8.35, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[2,2-diphenylethyl-[(2S)-2-(9H-fluoren-9-ylmethylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]carbamate is sourced from PubChem (CID 142705163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).