BTGULELQTOYOAS-TWAVRPEISA-N

Name: BTGULELQTOYOAS-TWAVRPEISA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₅H₃₇ClN₂O₄ — CID 68862040

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate

SMILESCCCC(C)CNc1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)OC

InChIInChI=1S/C35H37ClN2O4/c1-4-10-24(2)23-37-31-20-19-27(36)22-30(31)34(39)38-32(35(40)41-3)21-25-15-17-26(18-16-25)29-13-8-9-14-33(29)42-28-11-6-5-7-12-28/h5-9,11-20,22,24,32,37H,4,10,21,23H2,1-3H3,(H,38,39)/t24?,32-/m0/s1

InChIKeyBTGULELQTOYOAS-TWAVRPEISA-N

MW585.14 g/mol

LogP8.16

Rot. Bonds13

About BTGULELQTOYOAS-TWAVRPEISA-N

BTGULELQTOYOAS-TWAVRPEISA-N (PubChem CID 68862040) has the molecular formula C₃₅H₃₇ClN₂O₄ and a molecular weight of 585.14 g/mol. Its IUPAC name is methyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate.

Molecular Properties

Compound Name	BTGULELQTOYOAS-TWAVRPEISA-N
PubChem CID	68862040
Molecular Formula	C₃₅H₃₇ClN₂O₄
Molecular Weight	585.14 g/mol
Exact Mass	584.24
IUPAC Name	methyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
SMILES	CCCC(C)CNc1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)OC
InChI	InChI=1S/C35H37ClN2O4/c1-4-10-24(2)23-37-31-20-19-27(36)22-30(31)34(39)38-32(35(40)41-3)21-25-15-17-26(18-16-25)29-13-8-9-14-33(29)42-28-11-6-5-7-12-28/h5-9,11-20,22,24,32,37H,4,10,21,23H2,1-3H3,(H,38,39)/t24?,32-/m0/s1
InChIKey	BTGULELQTOYOAS-TWAVRPEISA-N
XLogP	8.16
TPSA	76.66 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	13
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.14
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of BTGULELQTOYOAS-TWAVRPEISA-N?

The IUPAC name of BTGULELQTOYOAS-TWAVRPEISA-N (CID 68862040) is methyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate.

What is the SMILES notation for BTGULELQTOYOAS-TWAVRPEISA-N?

The canonical SMILES for BTGULELQTOYOAS-TWAVRPEISA-N is CCCC(C)CNc1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)OC.

What is the InChIKey of BTGULELQTOYOAS-TWAVRPEISA-N?

The InChIKey is BTGULELQTOYOAS-TWAVRPEISA-N. The full InChI is InChI=1S/C35H37ClN2O4/c1-4-10-24(2)23-37-31-20-19-27(36)22-30(31)34(39)38-32(35(40)41-3)21-25-15-17-26(18-16-25)29-13-8-9-14-33(29)42-28-11-6-5-7-12-28/h5-9,11-20,22,24,32,37H,4,10,21,23H2,1-3H3,(H,38,39)/t24?,32-/m0/s1.

What are the key properties of BTGULELQTOYOAS-TWAVRPEISA-N?

BTGULELQTOYOAS-TWAVRPEISA-N has a molecular weight of 585.14 g/mol, XLogP of 8.16, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for BTGULELQTOYOAS-TWAVRPEISA-N is sourced from PubChem (CID 68862040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 68862040 — identifiers, structure, computed properties (public domain)

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