9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate

C57H55N5O8 — CID 86718856

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(C(NCCCC[C@H](NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C57H55N5O8/c1-69-46-33-27-43(28-34-46)57(41-14-4-2-5-15-41,42-16-6-3-7-17-42)58-35-13-12-22-52(54(64)59-44-29-23-40(37-63)24-30-44)60-55(65)53(36-39-25-31-45(32-26-39)62(67)68)61-56(66)70-38-51-49-20-10-8-18-47(49)48-19-9-11-21-50(48)51/h2-11,14-21,23-34,51-53,58,63H,12-13,22,35-38H2,1H3,(H,59,64)(H,60,65)(H,61,66)/t52-,53-/m0/s1
InChIKeyIOWHPFYMXBWJIQ-BNLBYEDMSA-N
MW938.09 g/mol
LogP9.42
Rot. Bonds21

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 86718856) has the molecular formula C57H55N5O8 and a molecular weight of 938.09 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID86718856
Molecular FormulaC57H55N5O8
Molecular Weight938.09 g/mol
Exact Mass937.41
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(C(NCCCC[C@H](NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C57H55N5O8/c1-69-46-33-27-43(28-34-46)57(41-14-4-2-5-15-41,42-16-6-3-7-17-42)58-35-13-12-22-52(54(64)59-44-29-23-40(37-63)24-30-44)60-55(65)53(36-39-25-31-45(32-26-39)62(67)68)61-56(66)70-38-51-49-20-10-8-18-47(49)48-19-9-11-21-50(48)51/h2-11,14-21,23-34,51-53,58,63H,12-13,22,35-38H2,1H3,(H,59,64)(H,60,65)(H,61,66)/t52-,53-/m0/s1
InChIKeyIOWHPFYMXBWJIQ-BNLBYEDMSA-N
XLogP9.42
TPSA181.16 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.09
LogP ≤ 59.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(tritylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 135393462
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide
CID 10886910
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid
CID 11422318
[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 122403000
3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid
CID 130470206
9H-fluoren-9-ylmethyl N-[1-(4-fluorophenyl)-8-[[4-(hydroxymethyl)phenyl]carbamoyl]-12-[[(4-methoxyphenyl)-diphenylmethyl]amino]-7-methyl-4-oxododecan-2-yl]carbamate
CID 123600859
9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 144789405
(2S)-2-[[(2S)-2-amino-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide
CID 123690148
[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 59952201
tert-butyl N-[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 101498622
methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 46842149
methyl 2-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(methylamino)hexanoyl]amino]phenyl]-2-hydroxyacetate
CID 170114085

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate (CID 86718856) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate is COc1ccc(C(NCCCC[C@H](NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is IOWHPFYMXBWJIQ-BNLBYEDMSA-N. The full InChI is InChI=1S/C57H55N5O8/c1-69-46-33-27-43(28-34-46)57(41-14-4-2-5-15-41,42-16-6-3-7-17-42)58-35-13-12-22-52(54(64)59-44-29-23-40(37-63)24-30-44)60-55(65)53(36-39-25-31-45(32-26-39)62(67)68)61-56(66)70-38-51-49-20-10-8-18-47(49)48-19-9-11-21-50(48)51/h2-11,14-21,23-34,51-53,58,63H,12-13,22,35-38H2,1H3,(H,59,64)(H,60,65)(H,61,66)/t52-,53-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 938.09 g/mol, XLogP of 9.42, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 86718856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).