tert-butyl N-[(5S)-6-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate

C58H64N4O9 — CID 51341237

IUPACtert-butyl N-[(5S)-6-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate
SMILESCOc1ccc(C(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NC(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c(OC)c1
InChIInChI=1S/C58H64N4O9/c1-37-19-23-39(24-20-37)53(40-25-21-38(2)22-26-40)61-52(63)36-69-42-29-27-41(28-30-42)54(48-32-31-43(67-6)34-51(48)68-7)62-55(64)50(18-12-13-33-59-56(65)71-58(3,4)5)60-57(66)70-35-49-46-16-10-8-14-44(46)45-15-9-11-17-47(45)49/h8-11,14-17,19-32,34,49-50,53-54H,12-13,18,33,35-36H2,1-7H3,(H,59,65)(H,60,66)(H,61,63)(H,62,64)/t50-,54?/m0/s1
InChIKeyRYLFVLQVWAHXST-WUNOWTSZSA-N
MW961.17 g/mol
LogP10.41
Rot. Bonds20

About tert-butyl N-[(5S)-6-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate

tert-butyl N-[(5S)-6-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate (PubChem CID 51341237) has the molecular formula C58H64N4O9 and a molecular weight of 961.17 g/mol. Its IUPAC name is tert-butyl N-[(5S)-6-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-6-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate
PubChem CID51341237
Molecular FormulaC58H64N4O9
Molecular Weight961.17 g/mol
Exact Mass960.47
IUPAC Nametert-butyl N-[(5S)-6-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate
SMILESCOc1ccc(C(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NC(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c(OC)c1
InChIInChI=1S/C58H64N4O9/c1-37-19-23-39(24-20-37)53(40-25-21-38(2)22-26-40)61-52(63)36-69-42-29-27-41(28-30-42)54(48-32-31-43(67-6)34-51(48)68-7)62-55(64)50(18-12-13-33-59-56(65)71-58(3,4)5)60-57(66)70-35-49-46-16-10-8-14-44(46)45-15-9-11-17-47(45)49/h8-11,14-17,19-32,34,49-50,53-54H,12-13,18,33,35-36H2,1-7H3,(H,59,65)(H,60,66)(H,61,63)(H,62,64)/t50-,54?/m0/s1
InChIKeyRYLFVLQVWAHXST-WUNOWTSZSA-N
XLogP10.41
TPSA162.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.17
LogP ≤ 510.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5S)-6-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate
CID 51341211
9H-fluoren-9-ylmethyl N-[(2R)-1-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 51341215
tert-butyl (2S)-5-[[(2,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 101230545
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[4-(4-methylphenyl)-2-oxo-4-phenylbutoxy]phenyl]methyl]carbamate
CID 58904384
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
9H-fluoren-9-ylmethyl N-[2-[[(2,4-dimethoxyphenyl)-[4-[2-[2-[2-[2-[(4-methylphenyl)methoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]methyl]amino]-2-oxoethyl]carbamate
CID 22892812
methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]heptanoate
CID 59866849
[2-methoxy-4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetate
CID 51341728
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid
CID 102531343
(4-methylphenyl)methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 176768941

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-6-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-6-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate (CID 51341237) is tert-butyl N-[(5S)-6-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-6-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-6-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate is COc1ccc(C(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NC(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c(OC)c1.
What is the InChIKey of tert-butyl N-[(5S)-6-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate?
The InChIKey is RYLFVLQVWAHXST-WUNOWTSZSA-N. The full InChI is InChI=1S/C58H64N4O9/c1-37-19-23-39(24-20-37)53(40-25-21-38(2)22-26-40)61-52(63)36-69-42-29-27-41(28-30-42)54(48-32-31-43(67-6)34-51(48)68-7)62-55(64)50(18-12-13-33-59-56(65)71-58(3,4)5)60-57(66)70-35-49-46-16-10-8-14-44(46)45-15-9-11-17-47(45)49/h8-11,14-17,19-32,34,49-50,53-54H,12-13,18,33,35-36H2,1-7H3,(H,59,65)(H,60,66)(H,61,63)(H,62,64)/t50-,54?/m0/s1.
What are the key properties of tert-butyl N-[(5S)-6-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate?
tert-butyl N-[(5S)-6-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate has a molecular weight of 961.17 g/mol, XLogP of 10.41, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-6-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate is sourced from PubChem (CID 51341237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).