methyl 2-[[4-[2-[benzyl(tert-butyl)amino]acetyl]-3-[2-(butylamino)acetyl]-7-phenylmethoxy-1H-indole-2-carbonyl]amino]acetate

C38H46N4O6 — CID 70381841

IUPACmethyl 2-[[4-[2-[benzyl(tert-butyl)amino]acetyl]-3-[2-(butylamino)acetyl]-7-phenylmethoxy-1H-indole-2-carbonyl]amino]acetate
SMILESCCCCNCC(=O)c1c(C(=O)NCC(=O)OC)[nH]c2c(OCc3ccccc3)ccc(C(=O)CN(Cc3ccccc3)C(C)(C)C)c12
InChIInChI=1S/C38H46N4O6/c1-6-7-20-39-21-29(43)34-33-28(30(44)24-42(38(2,3)4)23-26-14-10-8-11-15-26)18-19-31(48-25-27-16-12-9-13-17-27)35(33)41-36(34)37(46)40-22-32(45)47-5/h8-19,39,41H,6-7,20-25H2,1-5H3,(H,40,46)
InChIKeyCXGMQKOJVYVGHP-UHFFFAOYSA-N
MW654.81 g/mol
LogP5.71
Rot. Bonds17

About methyl 2-[[4-[2-[benzyl(tert-butyl)amino]acetyl]-3-[2-(butylamino)acetyl]-7-phenylmethoxy-1H-indole-2-carbonyl]amino]acetate

methyl 2-[[4-[2-[benzyl(tert-butyl)amino]acetyl]-3-[2-(butylamino)acetyl]-7-phenylmethoxy-1H-indole-2-carbonyl]amino]acetate (PubChem CID 70381841) has the molecular formula C38H46N4O6 and a molecular weight of 654.81 g/mol. Its IUPAC name is methyl 2-[[4-[2-[benzyl(tert-butyl)amino]acetyl]-3-[2-(butylamino)acetyl]-7-phenylmethoxy-1H-indole-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-[benzyl(tert-butyl)amino]acetyl]-3-[2-(butylamino)acetyl]-7-phenylmethoxy-1H-indole-2-carbonyl]amino]acetate
PubChem CID70381841
Molecular FormulaC38H46N4O6
Molecular Weight654.81 g/mol
Exact Mass654.34
IUPAC Namemethyl 2-[[4-[2-[benzyl(tert-butyl)amino]acetyl]-3-[2-(butylamino)acetyl]-7-phenylmethoxy-1H-indole-2-carbonyl]amino]acetate
SMILESCCCCNCC(=O)c1c(C(=O)NCC(=O)OC)[nH]c2c(OCc3ccccc3)ccc(C(=O)CN(Cc3ccccc3)C(C)(C)C)c12
InChIInChI=1S/C38H46N4O6/c1-6-7-20-39-21-29(43)34-33-28(30(44)24-42(38(2,3)4)23-26-14-10-8-11-15-26)18-19-31(48-25-27-16-12-9-13-17-27)35(33)41-36(34)37(46)40-22-32(45)47-5/h8-19,39,41H,6-7,20-25H2,1-5H3,(H,40,46)
InChIKeyCXGMQKOJVYVGHP-UHFFFAOYSA-N
XLogP5.71
TPSA129.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-[2-[benzyl(tert-butyl)amino]acetyl]-3-[2-(butylamino)acetyl]-7-phenylmethoxy-1H-indole-2-carbonyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-[benzyl(tert-butyl)amino]acetyl]-3-[2-(butylamino)acetyl]-7-phenylmethoxy-1H-indole-2-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[2-[benzyl(tert-butyl)amino]acetyl]-3-[2-(butylamino)acetyl]-7-phenylmethoxy-1H-indole-2-carbonyl]amino]acetate (CID 70381841) is methyl 2-[[4-[2-[benzyl(tert-butyl)amino]acetyl]-3-[2-(butylamino)acetyl]-7-phenylmethoxy-1H-indole-2-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[2-[benzyl(tert-butyl)amino]acetyl]-3-[2-(butylamino)acetyl]-7-phenylmethoxy-1H-indole-2-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[2-[benzyl(tert-butyl)amino]acetyl]-3-[2-(butylamino)acetyl]-7-phenylmethoxy-1H-indole-2-carbonyl]amino]acetate is CCCCNCC(=O)c1c(C(=O)NCC(=O)OC)[nH]c2c(OCc3ccccc3)ccc(C(=O)CN(Cc3ccccc3)C(C)(C)C)c12.
What is the InChIKey of methyl 2-[[4-[2-[benzyl(tert-butyl)amino]acetyl]-3-[2-(butylamino)acetyl]-7-phenylmethoxy-1H-indole-2-carbonyl]amino]acetate?
The InChIKey is CXGMQKOJVYVGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O6/c1-6-7-20-39-21-29(43)34-33-28(30(44)24-42(38(2,3)4)23-26-14-10-8-11-15-26)18-19-31(48-25-27-16-12-9-13-17-27)35(33)41-36(34)37(46)40-22-32(45)47-5/h8-19,39,41H,6-7,20-25H2,1-5H3,(H,40,46).
What are the key properties of methyl 2-[[4-[2-[benzyl(tert-butyl)amino]acetyl]-3-[2-(butylamino)acetyl]-7-phenylmethoxy-1H-indole-2-carbonyl]amino]acetate?
methyl 2-[[4-[2-[benzyl(tert-butyl)amino]acetyl]-3-[2-(butylamino)acetyl]-7-phenylmethoxy-1H-indole-2-carbonyl]amino]acetate has a molecular weight of 654.81 g/mol, XLogP of 5.71, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-[benzyl(tert-butyl)amino]acetyl]-3-[2-(butylamino)acetyl]-7-phenylmethoxy-1H-indole-2-carbonyl]amino]acetate is sourced from PubChem (CID 70381841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).