N-butan-2-yl-3-[2-(butylamino)-1-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-2,4-bis[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N'-(2-hydroxyethyl)pentanediamide

C65H63Cl3N6O10 — CID 87892888

IUPACN-butan-2-yl-3-[2-(butylamino)-1-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-2,4-bis[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N'-(2-hydroxyethyl)pentanediamide
SMILESCCCCNC(=O)C(c1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(O)cc12)C(C(C(=O)NCCO)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(O)cc12)C(C(=O)NC(C)CC)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(O)cc12
InChIInChI=1S/C65H63Cl3N6O10/c1-7-9-28-69-60(79)57(53-35(4)72(50-25-22-44(76)31-47(50)53)63(82)38-10-16-41(66)17-11-38)56(58(61(80)70-29-30-75)54-36(5)73(51-26-23-45(77)32-48(51)54)64(83)39-12-18-42(67)19-13-39)59(62(81)71-34(3)8-2)55-37(6)74(52-27-24-46(78)33-49(52)55)65(84)40-14-20-43(68)21-15-40/h10-27,31-34,56-59,75-78H,7-9,28-30H2,1-6H3,(H,69,79)(H,70,80)(H,71,81)
InChIKeyZWNXNVXCSZGYJN-UHFFFAOYSA-N
MW1194.61 g/mol
LogP11.83
Rot. Bonds19

About N-butan-2-yl-3-[2-(butylamino)-1-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-2,4-bis[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N'-(2-hydroxyethyl)pentanediamide

N-butan-2-yl-3-[2-(butylamino)-1-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-2,4-bis[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N'-(2-hydroxyethyl)pentanediamide (PubChem CID 87892888) has the molecular formula C65H63Cl3N6O10 and a molecular weight of 1194.61 g/mol. Its IUPAC name is N-butan-2-yl-3-[2-(butylamino)-1-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-2,4-bis[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N'-(2-hydroxyethyl)pentanediamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[2-(butylamino)-1-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-2,4-bis[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N'-(2-hydroxyethyl)pentanediamide
PubChem CID87892888
Molecular FormulaC65H63Cl3N6O10
Molecular Weight1194.61 g/mol
Exact Mass1192.37
IUPAC NameN-butan-2-yl-3-[2-(butylamino)-1-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-2,4-bis[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N'-(2-hydroxyethyl)pentanediamide
SMILESCCCCNC(=O)C(c1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(O)cc12)C(C(C(=O)NCCO)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(O)cc12)C(C(=O)NC(C)CC)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(O)cc12
InChIInChI=1S/C65H63Cl3N6O10/c1-7-9-28-69-60(79)57(53-35(4)72(50-25-22-44(76)31-47(50)53)63(82)38-10-16-41(66)17-11-38)56(58(61(80)70-29-30-75)54-36(5)73(51-26-23-45(77)32-48(51)54)64(83)39-12-18-42(67)19-13-39)59(62(81)71-34(3)8-2)55-37(6)74(52-27-24-46(78)33-49(52)55)65(84)40-14-20-43(68)21-15-40/h10-27,31-34,56-59,75-78H,7-9,28-30H2,1-6H3,(H,69,79)(H,70,80)(H,71,81)
InChIKeyZWNXNVXCSZGYJN-UHFFFAOYSA-N
XLogP11.83
TPSA234.22 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001194.61
LogP ≤ 511.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[2-(butylamino)-1-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-2,4-bis[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N'-(2-hydroxyethyl)pentanediamide?
The IUPAC name of N-butan-2-yl-3-[2-(butylamino)-1-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-2,4-bis[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N'-(2-hydroxyethyl)pentanediamide (CID 87892888) is N-butan-2-yl-3-[2-(butylamino)-1-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-2,4-bis[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N'-(2-hydroxyethyl)pentanediamide.
What is the SMILES notation for N-butan-2-yl-3-[2-(butylamino)-1-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-2,4-bis[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N'-(2-hydroxyethyl)pentanediamide?
The canonical SMILES for N-butan-2-yl-3-[2-(butylamino)-1-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-2,4-bis[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N'-(2-hydroxyethyl)pentanediamide is CCCCNC(=O)C(c1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(O)cc12)C(C(C(=O)NCCO)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(O)cc12)C(C(=O)NC(C)CC)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(O)cc12.
What is the InChIKey of N-butan-2-yl-3-[2-(butylamino)-1-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-2,4-bis[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N'-(2-hydroxyethyl)pentanediamide?
The InChIKey is ZWNXNVXCSZGYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H63Cl3N6O10/c1-7-9-28-69-60(79)57(53-35(4)72(50-25-22-44(76)31-47(50)53)63(82)38-10-16-41(66)17-11-38)56(58(61(80)70-29-30-75)54-36(5)73(51-26-23-45(77)32-48(51)54)64(83)39-12-18-42(67)19-13-39)59(62(81)71-34(3)8-2)55-37(6)74(52-27-24-46(78)33-49(52)55)65(84)40-14-20-43(68)21-15-40/h10-27,31-34,56-59,75-78H,7-9,28-30H2,1-6H3,(H,69,79)(H,70,80)(H,71,81).
What are the key properties of N-butan-2-yl-3-[2-(butylamino)-1-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-2,4-bis[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N'-(2-hydroxyethyl)pentanediamide?
N-butan-2-yl-3-[2-(butylamino)-1-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-2,4-bis[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N'-(2-hydroxyethyl)pentanediamide has a molecular weight of 1194.61 g/mol, XLogP of 11.83, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[2-(butylamino)-1-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-2,4-bis[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N'-(2-hydroxyethyl)pentanediamide is sourced from PubChem (CID 87892888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).