(2S)-2-[3-[2-ethoxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-3-phenylpropanamide

C33H41N5O5 — CID 70996742

IUPAC(2S)-2-[3-[2-ethoxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-3-phenylpropanamide
SMILESCCOc1ccc(CNc2nc3ccccc3n2[C@H]2CC[C@@H](CO)O2)cc1OCCCN[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C33H41N5O5/c1-2-41-29-15-13-24(20-30(29)42-18-8-17-35-27(32(34)40)19-23-9-4-3-5-10-23)21-36-33-37-26-11-6-7-12-28(26)38(33)31-16-14-25(22-39)43-31/h3-7,9-13,15,20,25,27,31,35,39H,2,8,14,16-19,21-22H2,1H3,(H2,34,40)(H,36,37)/t25-,27-,31+/m0/s1
InChIKeyQSTXBESYHWXQTI-YRHDVGGASA-N
MW587.72 g/mol
LogP4.17
Rot. Bonds16

About (2S)-2-[3-[2-ethoxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-3-phenylpropanamide

(2S)-2-[3-[2-ethoxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-3-phenylpropanamide (PubChem CID 70996742) has the molecular formula C33H41N5O5 and a molecular weight of 587.72 g/mol. Its IUPAC name is (2S)-2-[3-[2-ethoxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-[2-ethoxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-3-phenylpropanamide
PubChem CID70996742
Molecular FormulaC33H41N5O5
Molecular Weight587.72 g/mol
Exact Mass587.31
IUPAC Name(2S)-2-[3-[2-ethoxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-3-phenylpropanamide
SMILESCCOc1ccc(CNc2nc3ccccc3n2[C@H]2CC[C@@H](CO)O2)cc1OCCCN[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C33H41N5O5/c1-2-41-29-15-13-24(20-30(29)42-18-8-17-35-27(32(34)40)19-23-9-4-3-5-10-23)21-36-33-37-26-11-6-7-12-28(26)38(33)31-16-14-25(22-39)43-31/h3-7,9-13,15,20,25,27,31,35,39H,2,8,14,16-19,21-22H2,1H3,(H2,34,40)(H,36,37)/t25-,27-,31+/m0/s1
InChIKeyQSTXBESYHWXQTI-YRHDVGGASA-N
XLogP4.17
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.72
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[3-[2-ethoxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2-ethoxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[3-[2-ethoxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-3-phenylpropanamide (CID 70996742) is (2S)-2-[3-[2-ethoxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[3-[2-ethoxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[3-[2-ethoxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-3-phenylpropanamide is CCOc1ccc(CNc2nc3ccccc3n2[C@H]2CC[C@@H](CO)O2)cc1OCCCN[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-2-[3-[2-ethoxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-3-phenylpropanamide?
The InChIKey is QSTXBESYHWXQTI-YRHDVGGASA-N. The full InChI is InChI=1S/C33H41N5O5/c1-2-41-29-15-13-24(20-30(29)42-18-8-17-35-27(32(34)40)19-23-9-4-3-5-10-23)21-36-33-37-26-11-6-7-12-28(26)38(33)31-16-14-25(22-39)43-31/h3-7,9-13,15,20,25,27,31,35,39H,2,8,14,16-19,21-22H2,1H3,(H2,34,40)(H,36,37)/t25-,27-,31+/m0/s1.
What are the key properties of (2S)-2-[3-[2-ethoxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-3-phenylpropanamide?
(2S)-2-[3-[2-ethoxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-3-phenylpropanamide has a molecular weight of 587.72 g/mol, XLogP of 4.17, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[2-ethoxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-3-phenylpropanamide is sourced from PubChem (CID 70996742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).