tert-butyl N-[5-[benzyl(2-hydroxyethyl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate

C34H41N3O6 — CID 59693752

IUPACtert-butyl N-[5-[benzyl(2-hydroxyethyl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C34H41N3O6/c1-34(2,3)43-32(40)35-19-11-18-30(31(39)37(20-21-38)22-24-12-5-4-6-13-24)36-33(41)42-23-29-27-16-9-7-14-25(27)26-15-8-10-17-28(26)29/h4-10,12-17,29-30,38H,11,18-23H2,1-3H3,(H,35,40)(H,36,41)
InChIKeyPPCKONWGVHQSQU-UHFFFAOYSA-N
MW587.72 g/mol
LogP5.22
Rot. Bonds12

About tert-butyl N-[5-[benzyl(2-hydroxyethyl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate

tert-butyl N-[5-[benzyl(2-hydroxyethyl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate (PubChem CID 59693752) has the molecular formula C34H41N3O6 and a molecular weight of 587.72 g/mol. Its IUPAC name is tert-butyl N-[5-[benzyl(2-hydroxyethyl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[benzyl(2-hydroxyethyl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate
PubChem CID59693752
Molecular FormulaC34H41N3O6
Molecular Weight587.72 g/mol
Exact Mass587.30
IUPAC Nametert-butyl N-[5-[benzyl(2-hydroxyethyl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C34H41N3O6/c1-34(2,3)43-32(40)35-19-11-18-30(31(39)37(20-21-38)22-24-12-5-4-6-13-24)36-33(41)42-23-29-27-16-9-7-14-25(27)26-15-8-10-17-28(26)29/h4-10,12-17,29-30,38H,11,18-23H2,1-3H3,(H,35,40)(H,36,41)
InChIKeyPPCKONWGVHQSQU-UHFFFAOYSA-N
XLogP5.22
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-[benzyl(2-hydroxyethyl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(5S)-6-[benzyl(2,2-dimethoxyethyl)amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate
CID 138469574
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
ethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 155933484
chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 165454773
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
S-benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioate
CID 10393338
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175845355
tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 67706548
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939
3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 91977094
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid
CID 56845307

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[benzyl(2-hydroxyethyl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[benzyl(2-hydroxyethyl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate (CID 59693752) is tert-butyl N-[5-[benzyl(2-hydroxyethyl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[benzyl(2-hydroxyethyl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[benzyl(2-hydroxyethyl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate is CC(C)(C)OC(=O)NCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(CCO)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[5-[benzyl(2-hydroxyethyl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate?
The InChIKey is PPCKONWGVHQSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O6/c1-34(2,3)43-32(40)35-19-11-18-30(31(39)37(20-21-38)22-24-12-5-4-6-13-24)36-33(41)42-23-29-27-16-9-7-14-25(27)26-15-8-10-17-28(26)29/h4-10,12-17,29-30,38H,11,18-23H2,1-3H3,(H,35,40)(H,36,41).
What are the key properties of tert-butyl N-[5-[benzyl(2-hydroxyethyl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate?
tert-butyl N-[5-[benzyl(2-hydroxyethyl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate has a molecular weight of 587.72 g/mol, XLogP of 5.22, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[benzyl(2-hydroxyethyl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate is sourced from PubChem (CID 59693752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).