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

C50H49N3O7 — CID 51341211

IUPAC9H-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
SMILESCOc1ccc(C(NC(=O)[C@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NC(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c(OC)c1
InChIInChI=1S/C50H49N3O7/c1-31-14-18-34(19-15-31)47(35-20-16-32(2)17-21-35)52-46(54)30-59-37-24-22-36(23-25-37)48(43-27-26-38(57-4)28-45(43)58-5)53-49(55)33(3)51-50(56)60-29-44-41-12-8-6-10-39(41)40-11-7-9-13-42(40)44/h6-28,33,44,47-48H,29-30H2,1-5H3,(H,51,56)(H,52,54)(H,53,55)/t33-,48?/m0/s1
InChIKeyMKBBDVUFRLBYBM-USIWJFIRSA-N
MW803.96 g/mol
LogP8.74
Rot. Bonds15

About 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

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 (PubChem CID 51341211) has the molecular formula C50H49N3O7 and a molecular weight of 803.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9H-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
PubChem CID51341211
Molecular FormulaC50H49N3O7
Molecular Weight803.96 g/mol
Exact Mass803.36
IUPAC Name9H-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
SMILESCOc1ccc(C(NC(=O)[C@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NC(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c(OC)c1
InChIInChI=1S/C50H49N3O7/c1-31-14-18-34(19-15-31)47(35-20-16-32(2)17-21-35)52-46(54)30-59-37-24-22-36(23-25-37)48(43-27-26-38(57-4)28-45(43)58-5)53-49(55)33(3)51-50(56)60-29-44-41-12-8-6-10-39(41)40-11-7-9-13-42(40)44/h6-28,33,44,47-48H,29-30H2,1-5H3,(H,51,56)(H,52,54)(H,53,55)/t33-,48?/m0/s1
InChIKeyMKBBDVUFRLBYBM-USIWJFIRSA-N
XLogP8.74
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.96
LogP ≤ 58.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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 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
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[4-(4-methylphenyl)-2-oxo-4-phenylbutoxy]phenyl]methyl]carbamate
CID 58904384
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
[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
N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetamide
CID 142609037
tert-butyl (2S)-5-[[(2,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 101230545
N-[bis(4-methylphenyl)methyl]-2-[4-[[[4-chloro-6-(1-phenylethylamino)-1,3,5-triazin-2-yl]amino]-(2,4-dimethoxyphenyl)methyl]phenoxy]acetamide
CID 21363515
bis(4-methylphenyl)methanol;9H-fluoren-9-ylmethyl N-[bis(4-methylphenyl)methyl]carbamate
CID 158360660
9H-fluoren-9-ylmethyl N-[1-oxo-1-[[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]amino]propan-2-yl]carbamate
CID 58937812
4-[4-[(R)-(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]phenoxy]butanoic acid
CID 95565900
9H-fluoren-9-ylmethyl N-[(2S,3R)-1-amino-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-1-oxobutan-2-yl]carbamate
CID 127239899

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(NC(=O)[C@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NC(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is MKBBDVUFRLBYBM-USIWJFIRSA-N. The full InChI is InChI=1S/C50H49N3O7/c1-31-14-18-34(19-15-31)47(35-20-16-32(2)17-21-35)52-46(54)30-59-37-24-22-36(23-25-37)48(43-27-26-38(57-4)28-45(43)58-5)53-49(55)33(3)51-50(56)60-29-44-41-12-8-6-10-39(41)40-11-7-9-13-42(40)44/h6-28,33,44,47-48H,29-30H2,1-5H3,(H,51,56)(H,52,54)(H,53,55)/t33-,48?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 803.96 g/mol, XLogP of 8.74, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51341211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).