benzyl 3-[[2-[2-cyclohex-2-en-1-ylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-[methoxy(methyl)amino]-4-oxobutanoate

C56H60N4O10 — CID 72795645

IUPACbenzyl 3-[[2-[2-cyclohex-2-en-1-ylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-[methoxy(methyl)amino]-4-oxobutanoate
SMILESCON(C)C(=O)C(CC(=O)OCc1ccccc1)NC(=O)C(Cc1ccccc1)N(CCC1C=CCCC1)C(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C56H60N4O10/c1-59(67-2)54(64)48(34-51(61)68-36-41-23-11-5-12-24-41)57-53(63)50(33-40-21-9-4-10-22-40)60(32-31-39-19-7-3-8-20-39)55(65)49(35-52(62)69-37-42-25-13-6-14-26-42)58-56(66)70-38-47-45-29-17-15-27-43(45)44-28-16-18-30-46(44)47/h4-7,9-19,21-30,39,47-50H,3,8,20,31-38H2,1-2H3,(H,57,63)(H,58,66)
InChIKeyYJYYGLJRGKTRHJ-UHFFFAOYSA-N
MW949.11 g/mol
LogP7.85
Rot. Bonds22

About benzyl 3-[[2-[2-cyclohex-2-en-1-ylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-[methoxy(methyl)amino]-4-oxobutanoate

benzyl 3-[[2-[2-cyclohex-2-en-1-ylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-[methoxy(methyl)amino]-4-oxobutanoate (PubChem CID 72795645) has the molecular formula C56H60N4O10 and a molecular weight of 949.11 g/mol. Its IUPAC name is benzyl 3-[[2-[2-cyclohex-2-en-1-ylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-[methoxy(methyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl 3-[[2-[2-cyclohex-2-en-1-ylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-[methoxy(methyl)amino]-4-oxobutanoate
PubChem CID72795645
Molecular FormulaC56H60N4O10
Molecular Weight949.11 g/mol
Exact Mass948.43
IUPAC Namebenzyl 3-[[2-[2-cyclohex-2-en-1-ylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-[methoxy(methyl)amino]-4-oxobutanoate
SMILESCON(C)C(=O)C(CC(=O)OCc1ccccc1)NC(=O)C(Cc1ccccc1)N(CCC1C=CCCC1)C(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C56H60N4O10/c1-59(67-2)54(64)48(34-51(61)68-36-41-23-11-5-12-24-41)57-53(63)50(33-40-21-9-4-10-22-40)60(32-31-39-19-7-3-8-20-39)55(65)49(35-52(62)69-37-42-25-13-6-14-26-42)58-56(66)70-38-47-45-29-17-15-27-43(45)44-28-16-18-30-46(44)47/h4-7,9-19,21-30,39,47-50H,3,8,20,31-38H2,1-2H3,(H,57,63)(H,58,66)
InChIKeyYJYYGLJRGKTRHJ-UHFFFAOYSA-N
XLogP7.85
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.11
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl 3-[[2-[2-cyclohex-2-en-1-ylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-[methoxy(methyl)amino]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10938917
(2R,5S)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-2-methyl-4-oxo-6-phenylhexanoic acid
CID 157320860
9H-fluoren-9-ylmethyl N-[(2S)-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate
CID 11091521
9H-fluoren-9-ylmethyl N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163290440
4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 22134570
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
9H-fluoren-9-ylmethyl N-[(2R)-1-[methoxy(methyl)amino]-1,5-dioxohexan-2-yl]carbamate
CID 59337601
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 175863468
tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
CID 164672229
9H-fluoren-9-ylmethyl N-[1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 15549270
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[2-[2-cyclohex-2-en-1-ylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-[methoxy(methyl)amino]-4-oxobutanoate?
The IUPAC name of benzyl 3-[[2-[2-cyclohex-2-en-1-ylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-[methoxy(methyl)amino]-4-oxobutanoate (CID 72795645) is benzyl 3-[[2-[2-cyclohex-2-en-1-ylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-[methoxy(methyl)amino]-4-oxobutanoate.
What is the SMILES notation for benzyl 3-[[2-[2-cyclohex-2-en-1-ylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-[methoxy(methyl)amino]-4-oxobutanoate?
The canonical SMILES for benzyl 3-[[2-[2-cyclohex-2-en-1-ylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-[methoxy(methyl)amino]-4-oxobutanoate is CON(C)C(=O)C(CC(=O)OCc1ccccc1)NC(=O)C(Cc1ccccc1)N(CCC1C=CCCC1)C(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of benzyl 3-[[2-[2-cyclohex-2-en-1-ylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-[methoxy(methyl)amino]-4-oxobutanoate?
The InChIKey is YJYYGLJRGKTRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60N4O10/c1-59(67-2)54(64)48(34-51(61)68-36-41-23-11-5-12-24-41)57-53(63)50(33-40-21-9-4-10-22-40)60(32-31-39-19-7-3-8-20-39)55(65)49(35-52(62)69-37-42-25-13-6-14-26-42)58-56(66)70-38-47-45-29-17-15-27-43(45)44-28-16-18-30-46(44)47/h4-7,9-19,21-30,39,47-50H,3,8,20,31-38H2,1-2H3,(H,57,63)(H,58,66).
What are the key properties of benzyl 3-[[2-[2-cyclohex-2-en-1-ylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-[methoxy(methyl)amino]-4-oxobutanoate?
benzyl 3-[[2-[2-cyclohex-2-en-1-ylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-[methoxy(methyl)amino]-4-oxobutanoate has a molecular weight of 949.11 g/mol, XLogP of 7.85, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[2-[2-cyclohex-2-en-1-ylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-[methoxy(methyl)amino]-4-oxobutanoate is sourced from PubChem (CID 72795645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).