ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate

C34H37N3O5 — CID 175853114

IUPACethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H37N3O5/c1-4-41-33(39)31(17-21(2)3)36-32(38)30(18-22-19-35-29-16-10-9-11-23(22)29)37-34(40)42-20-28-26-14-7-5-12-24(26)25-13-6-8-15-27(25)28/h5-16,19,21,28,30-31,35H,4,17-18,20H2,1-3H3,(H,36,38)(H,37,40)/t30-,31+/m1/s1
InChIKeyBJJRAIIFYURRPP-JSOSNVBQSA-N
MW567.69 g/mol
LogP5.71
Rot. Bonds11

About ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate

ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate (PubChem CID 175853114) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate
PubChem CID175853114
Molecular FormulaC34H37N3O5
Molecular Weight567.69 g/mol
Exact Mass567.27
IUPAC Nameethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H37N3O5/c1-4-41-33(39)31(17-21(2)3)36-32(38)30(18-22-19-35-29-16-10-9-11-23(22)29)37-34(40)42-20-28-26-14-7-5-12-24(26)25-13-6-8-15-27(25)28/h5-16,19,21,28,30-31,35H,4,17-18,20H2,1-3H3,(H,36,38)(H,37,40)/t30-,31+/m1/s1
InChIKeyBJJRAIIFYURRPP-JSOSNVBQSA-N
XLogP5.71
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate 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

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 131873978
ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoate
CID 175774041
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 11006463
[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] acetate
CID 42630937
(3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 11182063
tert-butyl N-[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 68958640
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanethioyl]amino]propanoate
CID 101265944
9H-fluoren-9-ylmethyl N-[(2S)-1-[2,3-di(tetradecoxy)propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 134231656
methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 69230873
9H-fluoren-9-ylmethyl N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 71024265
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-amino-5-[[(2S)-1-[[(2S)-1-amino-6-diazo-1,5-dioxohexan-2-yl]amino]-6-diazo-1,5-dioxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 171550325
octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
CID 11342467

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate (CID 175853114) is ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate?
The InChIKey is BJJRAIIFYURRPP-JSOSNVBQSA-N. The full InChI is InChI=1S/C34H37N3O5/c1-4-41-33(39)31(17-21(2)3)36-32(38)30(18-22-19-35-29-16-10-9-11-23(22)29)37-34(40)42-20-28-26-14-7-5-12-24(26)25-13-6-8-15-27(25)28/h5-16,19,21,28,30-31,35H,4,17-18,20H2,1-3H3,(H,36,38)(H,37,40)/t30-,31+/m1/s1.
What are the key properties of ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate?
ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate has a molecular weight of 567.69 g/mol, XLogP of 5.71, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 175853114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).