9H-fluoren-9-ylmethyl N-[2-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methylamino]-2-oxoethyl]carbamate

C31H35N3O7 — CID 90005027

IUPAC9H-fluoren-9-ylmethyl N-[2-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methylamino]-2-oxoethyl]carbamate
SMILESCOc1cc(OCCCCC(N)=O)cc(OC)c1CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H35N3O7/c1-38-27-15-20(40-14-8-7-13-29(32)35)16-28(39-2)25(27)17-33-30(36)18-34-31(37)41-19-26-23-11-5-3-9-21(23)22-10-4-6-12-24(22)26/h3-6,9-12,15-16,26H,7-8,13-14,17-19H2,1-2H3,(H2,32,35)(H,33,36)(H,34,37)
InChIKeyDMPXGOPELMSYCC-UHFFFAOYSA-N
MW561.64 g/mol
LogP3.89
Rot. Bonds14

About 9H-fluoren-9-ylmethyl N-[2-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methylamino]-2-oxoethyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methylamino]-2-oxoethyl]carbamate (PubChem CID 90005027) has the molecular formula C31H35N3O7 and a molecular weight of 561.64 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[2-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methylamino]-2-oxoethyl]carbamate
PubChem CID90005027
Molecular FormulaC31H35N3O7
Molecular Weight561.64 g/mol
Exact Mass561.25
IUPAC Name9H-fluoren-9-ylmethyl N-[2-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methylamino]-2-oxoethyl]carbamate
SMILESCOc1cc(OCCCCC(N)=O)cc(OC)c1CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H35N3O7/c1-38-27-15-20(40-14-8-7-13-29(32)35)16-28(39-2)25(27)17-33-30(36)18-34-31(37)41-19-26-23-11-5-3-9-21(23)22-10-4-6-12-24(22)26/h3-6,9-12,15-16,26H,7-8,13-14,17-19H2,1-2H3,(H2,32,35)(H,33,36)(H,34,37)
InChIKeyDMPXGOPELMSYCC-UHFFFAOYSA-N
XLogP3.89
TPSA138.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methyl]carbamate
CID 71171472
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
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 57188934
dimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
CID 141226367
2-[2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]phenyl]acetic acid
CID 102122046
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 118448290
9H-fluoren-9-ylmethyl N-[2-(octadecylamino)-2-oxoethyl]carbamate
CID 102308355
9H-fluoren-9-ylmethyl N-[2-[2-[3-[2-[[4-[4-(ethylamino)-4-oxobutoxy]-2-methoxyphenyl]methyl-methylamino]ethylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate
CID 59622768
methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-(4-methoxyphenyl)-3-oxopropanoate
CID 140829695
2-(3,4-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170895527
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 165482688
9H-fluoren-9-ylmethyl N-[2-(4,4-dihydroxybutylamino)-2-oxoethyl]carbamate
CID 139455954

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methylamino]-2-oxoethyl]carbamate (CID 90005027) is 9H-fluoren-9-ylmethyl N-[2-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methylamino]-2-oxoethyl]carbamate is COc1cc(OCCCCC(N)=O)cc(OC)c1CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is DMPXGOPELMSYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O7/c1-38-27-15-20(40-14-8-7-13-29(32)35)16-28(39-2)25(27)17-33-30(36)18-34-31(37)41-19-26-23-11-5-3-9-21(23)22-10-4-6-12-24(22)26/h3-6,9-12,15-16,26H,7-8,13-14,17-19H2,1-2H3,(H2,32,35)(H,33,36)(H,34,37).
What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methylamino]-2-oxoethyl]carbamate?
9H-fluoren-9-ylmethyl N-[2-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 561.64 g/mol, XLogP of 3.89, 14 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-[2-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 90005027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).