2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-methylamino]ethylcarbamic acid

C42H40N4O6 — CID 146381788

IUPAC2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-methylamino]ethylcarbamic acid
SMILESCN(CCNC(=O)O)C(=O)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C42H40N4O6/c1-46(26-25-43-40(49)50)39(48)37(44-41(51)52-28-36-34-23-13-11-21-32(34)33-22-12-14-24-35(33)36)27-38(47)45-42(29-15-5-2-6-16-29,30-17-7-3-8-18-30)31-19-9-4-10-20-31/h2-24,36-37,43H,25-28H2,1H3,(H,44,51)(H,45,47)(H,49,50)/t37-/m1/s1
InChIKeyYNBZEWOAQIFACP-DIPNUNPCSA-N
MW696.80 g/mol
LogP6.12
Rot. Bonds13

About 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-methylamino]ethylcarbamic acid

2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-methylamino]ethylcarbamic acid (PubChem CID 146381788) has the molecular formula C42H40N4O6 and a molecular weight of 696.80 g/mol. Its IUPAC name is 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-methylamino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-methylamino]ethylcarbamic acid
PubChem CID146381788
Molecular FormulaC42H40N4O6
Molecular Weight696.80 g/mol
Exact Mass696.29
IUPAC Name2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-methylamino]ethylcarbamic acid
SMILESCN(CCNC(=O)O)C(=O)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C42H40N4O6/c1-46(26-25-43-40(49)50)39(48)37(44-41(51)52-28-36-34-23-13-11-21-32(34)33-22-12-14-24-35(33)36)27-38(47)45-42(29-15-5-2-6-16-29,30-17-7-3-8-18-30)31-19-9-4-10-20-31/h2-24,36-37,43H,25-28H2,1H3,(H,44,51)(H,45,47)(H,49,50)/t37-/m1/s1
InChIKeyYNBZEWOAQIFACP-DIPNUNPCSA-N
XLogP6.12
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.80
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-methylamino]ethylcarbamic acid 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

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoic acid
CID 3536635
methyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxo-5-(tritylamino)pentanoate
CID 101255450
6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid
CID 101393129
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate
CID 15138257
(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid
CID 176519040
trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate
CID 175747669
9H-fluoren-9-ylmethyl N-[(2S)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 53230057
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxo-4-(tritylamino)butanoic acid
CID 23231891
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
CID 10438746
11-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]oxyundecanoic acid
CID 101393139
3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
CID 155885463
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid
CID 163335637

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-methylamino]ethylcarbamic acid?
The IUPAC name of 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-methylamino]ethylcarbamic acid (CID 146381788) is 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-methylamino]ethylcarbamic acid.
What is the SMILES notation for 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-methylamino]ethylcarbamic acid?
The canonical SMILES for 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-methylamino]ethylcarbamic acid is CN(CCNC(=O)O)C(=O)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-methylamino]ethylcarbamic acid?
The InChIKey is YNBZEWOAQIFACP-DIPNUNPCSA-N. The full InChI is InChI=1S/C42H40N4O6/c1-46(26-25-43-40(49)50)39(48)37(44-41(51)52-28-36-34-23-13-11-21-32(34)33-22-12-14-24-35(33)36)27-38(47)45-42(29-15-5-2-6-16-29,30-17-7-3-8-18-30)31-19-9-4-10-20-31/h2-24,36-37,43H,25-28H2,1H3,(H,44,51)(H,45,47)(H,49,50)/t37-/m1/s1.
What are the key properties of 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-methylamino]ethylcarbamic acid?
2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-methylamino]ethylcarbamic acid has a molecular weight of 696.80 g/mol, XLogP of 6.12, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-methylamino]ethylcarbamic acid is sourced from PubChem (CID 146381788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).