N-[1-cyclohexyl-3-[1-[2-[3-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]-2-oxo-3-pyrrolidin-2-ylpropyl]-2-(methylamino)propanamide

C54H78N8O5 — CID 87390361

IUPACN-[1-cyclohexyl-3-[1-[2-[3-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]-2-oxo-3-pyrrolidin-2-ylpropyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)C(c1cn(CCOCCC(c2c[nH]c3ccccc23)C2CCCN2C(=O)C(NC(=O)C(C)NC)C2CCCCC2)c2ccccc12)C1CCCN1)C1CCCCC1
InChIInChI=1S/C54H78N8O5/c1-35(55-3)52(64)59-49(37-17-7-5-8-18-37)51(63)48(45-24-15-28-57-45)43-34-61(46-25-14-12-22-40(43)46)30-32-67-31-27-41(42-33-58-44-23-13-11-21-39(42)44)47-26-16-29-62(47)54(66)50(38-19-9-6-10-20-38)60-53(65)36(2)56-4/h11-14,21-23,25,33-38,41,45,47-50,55-58H,5-10,15-20,24,26-32H2,1-4H3,(H,59,64)(H,60,65)
InChIKeyGNKMKNFUCJAEDV-UHFFFAOYSA-N
MW919.27 g/mol
LogP7.05
Rot. Bonds21

About N-[1-cyclohexyl-3-[1-[2-[3-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]-2-oxo-3-pyrrolidin-2-ylpropyl]-2-(methylamino)propanamide

N-[1-cyclohexyl-3-[1-[2-[3-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]-2-oxo-3-pyrrolidin-2-ylpropyl]-2-(methylamino)propanamide (PubChem CID 87390361) has the molecular formula C54H78N8O5 and a molecular weight of 919.27 g/mol. Its IUPAC name is N-[1-cyclohexyl-3-[1-[2-[3-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]-2-oxo-3-pyrrolidin-2-ylpropyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-3-[1-[2-[3-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]-2-oxo-3-pyrrolidin-2-ylpropyl]-2-(methylamino)propanamide
PubChem CID87390361
Molecular FormulaC54H78N8O5
Molecular Weight919.27 g/mol
Exact Mass918.61
IUPAC NameN-[1-cyclohexyl-3-[1-[2-[3-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]-2-oxo-3-pyrrolidin-2-ylpropyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)C(c1cn(CCOCCC(c2c[nH]c3ccccc23)C2CCCN2C(=O)C(NC(=O)C(C)NC)C2CCCCC2)c2ccccc12)C1CCCN1)C1CCCCC1
InChIInChI=1S/C54H78N8O5/c1-35(55-3)52(64)59-49(37-17-7-5-8-18-37)51(63)48(45-24-15-28-57-45)43-34-61(46-25-14-12-22-40(43)46)30-32-67-31-27-41(42-33-58-44-23-13-11-21-39(42)44)47-26-16-29-62(47)54(66)50(38-19-9-6-10-20-38)60-53(65)36(2)56-4/h11-14,21-23,25,33-38,41,45,47-50,55-58H,5-10,15-20,24,26-32H2,1-4H3,(H,59,64)(H,60,65)
InChIKeyGNKMKNFUCJAEDV-UHFFFAOYSA-N
XLogP7.05
TPSA161.62 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.27
LogP ≤ 57.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[1-cyclohexyl-3-[1-[2-[3-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]-2-oxo-3-pyrrolidin-2-ylpropyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-3-[1-[2-[3-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]-2-oxo-3-pyrrolidin-2-ylpropyl]-2-(methylamino)propanamide?
The IUPAC name of N-[1-cyclohexyl-3-[1-[2-[3-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]-2-oxo-3-pyrrolidin-2-ylpropyl]-2-(methylamino)propanamide (CID 87390361) is N-[1-cyclohexyl-3-[1-[2-[3-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]-2-oxo-3-pyrrolidin-2-ylpropyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[1-cyclohexyl-3-[1-[2-[3-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]-2-oxo-3-pyrrolidin-2-ylpropyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-cyclohexyl-3-[1-[2-[3-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]-2-oxo-3-pyrrolidin-2-ylpropyl]-2-(methylamino)propanamide is CNC(C)C(=O)NC(C(=O)C(c1cn(CCOCCC(c2c[nH]c3ccccc23)C2CCCN2C(=O)C(NC(=O)C(C)NC)C2CCCCC2)c2ccccc12)C1CCCN1)C1CCCCC1.
What is the InChIKey of N-[1-cyclohexyl-3-[1-[2-[3-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]-2-oxo-3-pyrrolidin-2-ylpropyl]-2-(methylamino)propanamide?
The InChIKey is GNKMKNFUCJAEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H78N8O5/c1-35(55-3)52(64)59-49(37-17-7-5-8-18-37)51(63)48(45-24-15-28-57-45)43-34-61(46-25-14-12-22-40(43)46)30-32-67-31-27-41(42-33-58-44-23-13-11-21-39(42)44)47-26-16-29-62(47)54(66)50(38-19-9-6-10-20-38)60-53(65)36(2)56-4/h11-14,21-23,25,33-38,41,45,47-50,55-58H,5-10,15-20,24,26-32H2,1-4H3,(H,59,64)(H,60,65).
What are the key properties of N-[1-cyclohexyl-3-[1-[2-[3-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]-2-oxo-3-pyrrolidin-2-ylpropyl]-2-(methylamino)propanamide?
N-[1-cyclohexyl-3-[1-[2-[3-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]-2-oxo-3-pyrrolidin-2-ylpropyl]-2-(methylamino)propanamide has a molecular weight of 919.27 g/mol, XLogP of 7.05, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-3-[1-[2-[3-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]-2-oxo-3-pyrrolidin-2-ylpropyl]-2-(methylamino)propanamide is sourced from PubChem (CID 87390361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).