9H-fluoren-9-ylmethyl N-[4-[3-[[2-[2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-oxoethoxy]acetyl]amino]propoxy]butyl]carbamate

C33H45N3O7 — CID 134168473

IUPAC9H-fluoren-9-ylmethyl N-[4-[3-[[2-[2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-oxoethoxy]acetyl]amino]propoxy]butyl]carbamate
SMILESCC1(CO)CCN(C(=O)COCC(=O)NCCCOCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C33H45N3O7/c1-33(24-37)13-17-36(18-14-33)31(39)23-42-22-30(38)34-16-8-20-41-19-7-6-15-35-32(40)43-21-29-27-11-4-2-9-25(27)26-10-3-5-12-28(26)29/h2-5,9-12,29,37H,6-8,13-24H2,1H3,(H,34,38)(H,35,40)
InChIKeyBKAYIDFFASMBMQ-UHFFFAOYSA-N
MW595.74 g/mol
LogP3.47
Rot. Bonds16

About 9H-fluoren-9-ylmethyl N-[4-[3-[[2-[2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-oxoethoxy]acetyl]amino]propoxy]butyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[3-[[2-[2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-oxoethoxy]acetyl]amino]propoxy]butyl]carbamate (PubChem CID 134168473) has the molecular formula C33H45N3O7 and a molecular weight of 595.74 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[3-[[2-[2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-oxoethoxy]acetyl]amino]propoxy]butyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[3-[[2-[2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-oxoethoxy]acetyl]amino]propoxy]butyl]carbamate
PubChem CID134168473
Molecular FormulaC33H45N3O7
Molecular Weight595.74 g/mol
Exact Mass595.33
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[3-[[2-[2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-oxoethoxy]acetyl]amino]propoxy]butyl]carbamate
SMILESCC1(CO)CCN(C(=O)COCC(=O)NCCCOCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C33H45N3O7/c1-33(24-37)13-17-36(18-14-33)31(39)23-42-22-30(38)34-16-8-20-41-19-7-6-15-35-32(40)43-21-29-27-11-4-2-9-25(27)26-10-3-5-12-28(26)29/h2-5,9-12,29,37H,6-8,13-24H2,1H3,(H,34,38)(H,35,40)
InChIKeyBKAYIDFFASMBMQ-UHFFFAOYSA-N
XLogP3.47
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.74
LogP ≤ 53.47
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

2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetic acid
CID 68671460
2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetate
CID 159342393
9H-fluoren-9-ylmethyl N-[2-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]ethyl]carbamate
CID 59841418
9H-fluoren-9-ylmethyl N-[3-(3-aminopropoxy)propyl]carbamate
CID 142240422
3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]butoxy]propylazanium chloride
CID 146015289
2-[4,7,10-tris[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118103272
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118103274
1-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 165478066
9H-fluoren-9-ylmethyl N-(8-hydroxyoctyl)carbamate
CID 86066146
6-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 154704999
1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]azetidine-3-carboxylic acid
CID 165494853
9H-fluoren-9-ylmethyl N-[2-(octadecylamino)-2-oxoethyl]carbamate
CID 102308355

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[3-[[2-[2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-oxoethoxy]acetyl]amino]propoxy]butyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[3-[[2-[2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-oxoethoxy]acetyl]amino]propoxy]butyl]carbamate (CID 134168473) is 9H-fluoren-9-ylmethyl N-[4-[3-[[2-[2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-oxoethoxy]acetyl]amino]propoxy]butyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[3-[[2-[2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-oxoethoxy]acetyl]amino]propoxy]butyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[3-[[2-[2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-oxoethoxy]acetyl]amino]propoxy]butyl]carbamate is CC1(CO)CCN(C(=O)COCC(=O)NCCCOCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[3-[[2-[2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-oxoethoxy]acetyl]amino]propoxy]butyl]carbamate?
The InChIKey is BKAYIDFFASMBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O7/c1-33(24-37)13-17-36(18-14-33)31(39)23-42-22-30(38)34-16-8-20-41-19-7-6-15-35-32(40)43-21-29-27-11-4-2-9-25(27)26-10-3-5-12-28(26)29/h2-5,9-12,29,37H,6-8,13-24H2,1H3,(H,34,38)(H,35,40).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[3-[[2-[2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-oxoethoxy]acetyl]amino]propoxy]butyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[3-[[2-[2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-oxoethoxy]acetyl]amino]propoxy]butyl]carbamate has a molecular weight of 595.74 g/mol, XLogP of 3.47, 16 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-[4-[3-[[2-[2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-oxoethoxy]acetyl]amino]propoxy]butyl]carbamate is sourced from PubChem (CID 134168473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).