5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid

C38H38N2O6 — CID 156889446

IUPAC5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid
SMILESO=C(NCCCC(CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C38H38N2O6/c41-36(42)25(11-9-21-39-37(43)45-23-34-30-17-5-1-13-26(30)27-14-2-6-18-31(27)34)12-10-22-40-38(44)46-24-35-32-19-7-3-15-28(32)29-16-4-8-20-33(29)35/h1-8,13-20,25,34-35H,9-12,21-24H2,(H,39,43)(H,40,44)(H,41,42)
InChIKeyMGCSXTAWMLYJRH-UHFFFAOYSA-N
MW618.73 g/mol
LogP7.32
Rot. Bonds13

About 5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid

5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid (PubChem CID 156889446) has the molecular formula C38H38N2O6 and a molecular weight of 618.73 g/mol. Its IUPAC name is 5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid.

Molecular Properties

Compound Name5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid
PubChem CID156889446
Molecular FormulaC38H38N2O6
Molecular Weight618.73 g/mol
Exact Mass618.27
IUPAC Name5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid
SMILESO=C(NCCCC(CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C38H38N2O6/c41-36(42)25(11-9-21-39-37(43)45-23-34-30-17-5-1-13-26(30)27-14-2-6-18-31(27)34)12-10-22-40-38(44)46-24-35-32-19-7-3-15-28(32)29-16-4-8-20-33(29)35/h1-8,13-20,25,34-35H,9-12,21-24H2,(H,39,43)(H,40,44)(H,41,42)
InChIKeyMGCSXTAWMLYJRH-UHFFFAOYSA-N
XLogP7.32
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 7019764
9H-fluoren-9-ylmethyl N-(4,4-difluorobutyl)carbamate
CID 164675149
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 97047006
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
9H-fluoren-9-ylmethyl N-(6-amino-4-hydroxy-5,6-dioxohexyl)carbamate
CID 145385577
(2R)-2-azido-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75409974
(2S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-hydroxypropanoic acid
CID 118704938
(2S)-2-azaniumyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 7019763
9H-fluoren-9-ylmethyl N-[4-amino-5-(diethylamino)-5-oxopentyl]carbamate
CID 155761964
9H-fluoren-9-ylmethyl N-(12-aminododecyl)carbamate
CID 139208955
9H-fluoren-9-ylmethyl N-(8-hydroxyoctyl)carbamate
CID 86066146
9H-fluoren-9-ylmethyl N-(5,6-dihydroxyhexyl)carbamate
CID 22492775

Frequently Asked Questions

What is the IUPAC name of 5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid?
The IUPAC name of 5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid (CID 156889446) is 5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid.
What is the SMILES notation for 5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid?
The canonical SMILES for 5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid is O=C(NCCCC(CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid?
The InChIKey is MGCSXTAWMLYJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O6/c41-36(42)25(11-9-21-39-37(43)45-23-34-30-17-5-1-13-26(30)27-14-2-6-18-31(27)34)12-10-22-40-38(44)46-24-35-32-19-7-3-15-28(32)29-16-4-8-20-33(29)35/h1-8,13-20,25,34-35H,9-12,21-24H2,(H,39,43)(H,40,44)(H,41,42).
What are the key properties of 5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid?
5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid has a molecular weight of 618.73 g/mol, XLogP of 7.32, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid is sourced from PubChem (CID 156889446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).