N-[5-[3-[6-[(4-heptoxybenzoyl)amino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl]-2,4-dihydroxycyclobutyl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-4-methylbenzamide

C54H72N4O5 — CID 126653630

IUPACN-[5-[3-[6-[(4-heptoxybenzoyl)amino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl]-2,4-dihydroxycyclobutyl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-4-methylbenzamide
SMILESCCCCCCCOc1ccc(C(=O)Nc2cc3c(cc2C2C(O)C(c4cc5c(cc4NC(=O)c4ccc(C)cc4)N(C(C)C)C(C)C5(C)C)C2O)C(C)(C)C(C)N3C(C)C)cc1
InChIInChI=1S/C54H72N4O5/c1-13-14-15-16-17-26-63-38-24-22-37(23-25-38)52(62)56-44-30-46-42(54(11,12)35(8)58(46)32(4)5)28-40(44)48-49(59)47(50(48)60)39-27-41-45(57(31(2)3)34(7)53(41,9)10)29-43(39)55-51(61)36-20-18-33(6)19-21-36/h18-25,27-32,34-35,47-50,59-60H,13-17,26H2,1-12H3,(H,55,61)(H,56,62)
InChIKeyXOMSGCYTBQDVAV-UHFFFAOYSA-N
MW857.19 g/mol
LogP11.24
Rot. Bonds15

About N-[5-[3-[6-[(4-heptoxybenzoyl)amino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl]-2,4-dihydroxycyclobutyl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-4-methylbenzamide

N-[5-[3-[6-[(4-heptoxybenzoyl)amino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl]-2,4-dihydroxycyclobutyl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-4-methylbenzamide (PubChem CID 126653630) has the molecular formula C54H72N4O5 and a molecular weight of 857.19 g/mol. Its IUPAC name is N-[5-[3-[6-[(4-heptoxybenzoyl)amino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl]-2,4-dihydroxycyclobutyl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-[3-[6-[(4-heptoxybenzoyl)amino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl]-2,4-dihydroxycyclobutyl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-4-methylbenzamide
PubChem CID126653630
Molecular FormulaC54H72N4O5
Molecular Weight857.19 g/mol
Exact Mass856.55
IUPAC NameN-[5-[3-[6-[(4-heptoxybenzoyl)amino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl]-2,4-dihydroxycyclobutyl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-4-methylbenzamide
SMILESCCCCCCCOc1ccc(C(=O)Nc2cc3c(cc2C2C(O)C(c4cc5c(cc4NC(=O)c4ccc(C)cc4)N(C(C)C)C(C)C5(C)C)C2O)C(C)(C)C(C)N3C(C)C)cc1
InChIInChI=1S/C54H72N4O5/c1-13-14-15-16-17-26-63-38-24-22-37(23-25-38)52(62)56-44-30-46-42(54(11,12)35(8)58(46)32(4)5)28-40(44)48-49(59)47(50(48)60)39-27-41-45(57(31(2)3)34(7)53(41,9)10)29-43(39)55-51(61)36-20-18-33(6)19-21-36/h18-25,27-32,34-35,47-50,59-60H,13-17,26H2,1-12H3,(H,55,61)(H,56,62)
InChIKeyXOMSGCYTBQDVAV-UHFFFAOYSA-N
XLogP11.24
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.19
LogP ≤ 511.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[5-[3-[6-[(4-heptoxybenzoyl)amino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl]-2,4-dihydroxycyclobutyl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-4-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[6-[(4-heptoxybenzoyl)amino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl]-2,4-dihydroxycyclobutyl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-4-methylbenzamide?
The IUPAC name of N-[5-[3-[6-[(4-heptoxybenzoyl)amino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl]-2,4-dihydroxycyclobutyl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-4-methylbenzamide (CID 126653630) is N-[5-[3-[6-[(4-heptoxybenzoyl)amino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl]-2,4-dihydroxycyclobutyl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-4-methylbenzamide.
What is the SMILES notation for N-[5-[3-[6-[(4-heptoxybenzoyl)amino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl]-2,4-dihydroxycyclobutyl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-4-methylbenzamide?
The canonical SMILES for N-[5-[3-[6-[(4-heptoxybenzoyl)amino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl]-2,4-dihydroxycyclobutyl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-4-methylbenzamide is CCCCCCCOc1ccc(C(=O)Nc2cc3c(cc2C2C(O)C(c4cc5c(cc4NC(=O)c4ccc(C)cc4)N(C(C)C)C(C)C5(C)C)C2O)C(C)(C)C(C)N3C(C)C)cc1.
What is the InChIKey of N-[5-[3-[6-[(4-heptoxybenzoyl)amino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl]-2,4-dihydroxycyclobutyl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-4-methylbenzamide?
The InChIKey is XOMSGCYTBQDVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72N4O5/c1-13-14-15-16-17-26-63-38-24-22-37(23-25-38)52(62)56-44-30-46-42(54(11,12)35(8)58(46)32(4)5)28-40(44)48-49(59)47(50(48)60)39-27-41-45(57(31(2)3)34(7)53(41,9)10)29-43(39)55-51(61)36-20-18-33(6)19-21-36/h18-25,27-32,34-35,47-50,59-60H,13-17,26H2,1-12H3,(H,55,61)(H,56,62).
What are the key properties of N-[5-[3-[6-[(4-heptoxybenzoyl)amino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl]-2,4-dihydroxycyclobutyl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-4-methylbenzamide?
N-[5-[3-[6-[(4-heptoxybenzoyl)amino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl]-2,4-dihydroxycyclobutyl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-4-methylbenzamide has a molecular weight of 857.19 g/mol, XLogP of 11.24, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[6-[(4-heptoxybenzoyl)amino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-yl]-2,4-dihydroxycyclobutyl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-4-methylbenzamide is sourced from PubChem (CID 126653630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).