9H-fluoren-9-ylmethyl N-[(2R)-1-[[2,6-dimethoxy-4-(5-oxohexoxy)phenyl]methyl-propan-2-ylamino]-1-oxopropan-2-yl]carbamate

C36H44N2O7 — CID 91369201

IUPAC9H-fluoren-9-ylmethyl N-[(2R)-1-[[2,6-dimethoxy-4-(5-oxohexoxy)phenyl]methyl-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
SMILESCOc1cc(OCCCCC(C)=O)cc(OC)c1CN(C(=O)[C@@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C36H44N2O7/c1-23(2)38(21-31-33(42-5)19-26(20-34(31)43-6)44-18-12-11-13-24(3)39)35(40)25(4)37-36(41)45-22-32-29-16-9-7-14-27(29)28-15-8-10-17-30(28)32/h7-10,14-17,19-20,23,25,32H,11-13,18,21-22H2,1-6H3,(H,37,41)/t25-/m1/s1
InChIKeyKKBFHGCNWAJYCZ-RUZDIDTESA-N
MW616.75 g/mol
LogP6.51
Rot. Bonds15

About 9H-fluoren-9-ylmethyl N-[(2R)-1-[[2,6-dimethoxy-4-(5-oxohexoxy)phenyl]methyl-propan-2-ylamino]-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2R)-1-[[2,6-dimethoxy-4-(5-oxohexoxy)phenyl]methyl-propan-2-ylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 91369201) has the molecular formula C36H44N2O7 and a molecular weight of 616.75 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2R)-1-[[2,6-dimethoxy-4-(5-oxohexoxy)phenyl]methyl-propan-2-ylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2R)-1-[[2,6-dimethoxy-4-(5-oxohexoxy)phenyl]methyl-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
PubChem CID91369201
Molecular FormulaC36H44N2O7
Molecular Weight616.75 g/mol
Exact Mass616.31
IUPAC Name9H-fluoren-9-ylmethyl N-[(2R)-1-[[2,6-dimethoxy-4-(5-oxohexoxy)phenyl]methyl-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
SMILESCOc1cc(OCCCCC(C)=O)cc(OC)c1CN(C(=O)[C@@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C36H44N2O7/c1-23(2)38(21-31-33(42-5)19-26(20-34(31)43-6)44-18-12-11-13-24(3)39)35(40)25(4)37-36(41)45-22-32-29-16-9-7-14-27(29)28-15-8-10-17-30(28)32/h7-10,14-17,19-20,23,25,32H,11-13,18,21-22H2,1-6H3,(H,37,41)/t25-/m1/s1
InChIKeyKKBFHGCNWAJYCZ-RUZDIDTESA-N
XLogP6.51
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[(2R)-1-[[2,6-dimethoxy-4-(5-oxohexoxy)phenyl]methyl-propan-2-ylamino]-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoic acid
CID 22942067
9H-fluoren-9-ylmethyl N-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methyl]carbamate
CID 71171472
9H-fluoren-9-ylmethyl N-[2-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methylamino]-2-oxoethyl]carbamate
CID 90005027
9H-fluoren-9-ylmethyl N-[1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 15549270
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733
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
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 14777674
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
9H-fluoren-9-ylmethyl N-[6-(2,6-dioxoheptan-3-ylamino)-2,6-dioxohexan-3-yl]carbamate
CID 165091322

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[2,6-dimethoxy-4-(5-oxohexoxy)phenyl]methyl-propan-2-ylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[2,6-dimethoxy-4-(5-oxohexoxy)phenyl]methyl-propan-2-ylamino]-1-oxopropan-2-yl]carbamate (CID 91369201) is 9H-fluoren-9-ylmethyl N-[(2R)-1-[[2,6-dimethoxy-4-(5-oxohexoxy)phenyl]methyl-propan-2-ylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2R)-1-[[2,6-dimethoxy-4-(5-oxohexoxy)phenyl]methyl-propan-2-ylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2R)-1-[[2,6-dimethoxy-4-(5-oxohexoxy)phenyl]methyl-propan-2-ylamino]-1-oxopropan-2-yl]carbamate is COc1cc(OCCCCC(C)=O)cc(OC)c1CN(C(=O)[C@@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[2,6-dimethoxy-4-(5-oxohexoxy)phenyl]methyl-propan-2-ylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is KKBFHGCNWAJYCZ-RUZDIDTESA-N. The full InChI is InChI=1S/C36H44N2O7/c1-23(2)38(21-31-33(42-5)19-26(20-34(31)43-6)44-18-12-11-13-24(3)39)35(40)25(4)37-36(41)45-22-32-29-16-9-7-14-27(29)28-15-8-10-17-30(28)32/h7-10,14-17,19-20,23,25,32H,11-13,18,21-22H2,1-6H3,(H,37,41)/t25-/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[2,6-dimethoxy-4-(5-oxohexoxy)phenyl]methyl-propan-2-ylamino]-1-oxopropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2R)-1-[[2,6-dimethoxy-4-(5-oxohexoxy)phenyl]methyl-propan-2-ylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 616.75 g/mol, XLogP of 6.51, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2R)-1-[[2,6-dimethoxy-4-(5-oxohexoxy)phenyl]methyl-propan-2-ylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 91369201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).