N-[4-amino-1-[2-[[3-(4-hydroxyphenyl)-1-[[3-(1H-indol-3-yl)-1-[[3-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methylidenepyrrolidine-2-carboxamide

C56H58N10O10 — CID 59716245

IUPACN-[4-amino-1-[2-[[3-(4-hydroxyphenyl)-1-[[3-(1H-indol-3-yl)-1-[[3-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methylidenepyrrolidine-2-carboxamide
SMILESC=C1CCC(C(=O)NC(CC(N)=O)C(=O)N2CCCC2C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc3c(C)cc(=O)oc3c2)N1
InChIInChI=1S/C56H58N10O10/c1-30-22-50(69)76-48-26-35(16-19-37(30)48)61-52(71)44(24-33-28-58-40-10-5-3-8-38(33)40)62-54(73)45(25-34-29-59-41-11-6-4-9-39(34)41)63-53(72)43(23-32-14-17-36(67)18-15-32)64-55(74)47-12-7-21-66(47)56(75)46(27-49(57)68)65-51(70)42-20-13-31(2)60-42/h3-6,8-11,14-19,22,26,28-29,42-47,58-60,67H,2,7,12-13,20-21,23-25,27H2,1H3,(H2,57,68)(H,61,71)(H,62,73)(H,63,72)(H,64,74)(H,65,70)
InChIKeyBHMXWOSXTURJRA-UHFFFAOYSA-N
MW1031.14 g/mol
LogP3.51
Rot. Bonds19

About N-[4-amino-1-[2-[[3-(4-hydroxyphenyl)-1-[[3-(1H-indol-3-yl)-1-[[3-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methylidenepyrrolidine-2-carboxamide

N-[4-amino-1-[2-[[3-(4-hydroxyphenyl)-1-[[3-(1H-indol-3-yl)-1-[[3-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methylidenepyrrolidine-2-carboxamide (PubChem CID 59716245) has the molecular formula C56H58N10O10 and a molecular weight of 1031.14 g/mol. Its IUPAC name is N-[4-amino-1-[2-[[3-(4-hydroxyphenyl)-1-[[3-(1H-indol-3-yl)-1-[[3-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methylidenepyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-1-[2-[[3-(4-hydroxyphenyl)-1-[[3-(1H-indol-3-yl)-1-[[3-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methylidenepyrrolidine-2-carboxamide
PubChem CID59716245
Molecular FormulaC56H58N10O10
Molecular Weight1031.14 g/mol
Exact Mass1030.43
IUPAC NameN-[4-amino-1-[2-[[3-(4-hydroxyphenyl)-1-[[3-(1H-indol-3-yl)-1-[[3-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methylidenepyrrolidine-2-carboxamide
SMILESC=C1CCC(C(=O)NC(CC(N)=O)C(=O)N2CCCC2C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc3c(C)cc(=O)oc3c2)N1
InChIInChI=1S/C56H58N10O10/c1-30-22-50(69)76-48-26-35(16-19-37(30)48)61-52(71)44(24-33-28-58-40-10-5-3-8-38(33)40)62-54(73)45(25-34-29-59-41-11-6-4-9-39(34)41)63-53(72)43(23-32-14-17-36(67)18-15-32)64-55(74)47-12-7-21-66(47)56(75)46(27-49(57)68)65-51(70)42-20-13-31(2)60-42/h3-6,8-11,14-19,22,26,28-29,42-47,58-60,67H,2,7,12-13,20-21,23-25,27H2,1H3,(H2,57,68)(H,61,71)(H,62,73)(H,63,72)(H,64,74)(H,65,70)
InChIKeyBHMXWOSXTURJRA-UHFFFAOYSA-N
XLogP3.51
TPSA302.95 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.14
LogP ≤ 53.51
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[4-amino-1-[2-[[3-(4-hydroxyphenyl)-1-[[3-(1H-indol-3-yl)-1-[[3-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methylidenepyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-[2-[[3-(4-hydroxyphenyl)-1-[[3-(1H-indol-3-yl)-1-[[3-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methylidenepyrrolidine-2-carboxamide?
The IUPAC name of N-[4-amino-1-[2-[[3-(4-hydroxyphenyl)-1-[[3-(1H-indol-3-yl)-1-[[3-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methylidenepyrrolidine-2-carboxamide (CID 59716245) is N-[4-amino-1-[2-[[3-(4-hydroxyphenyl)-1-[[3-(1H-indol-3-yl)-1-[[3-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methylidenepyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-amino-1-[2-[[3-(4-hydroxyphenyl)-1-[[3-(1H-indol-3-yl)-1-[[3-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methylidenepyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-amino-1-[2-[[3-(4-hydroxyphenyl)-1-[[3-(1H-indol-3-yl)-1-[[3-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methylidenepyrrolidine-2-carboxamide is C=C1CCC(C(=O)NC(CC(N)=O)C(=O)N2CCCC2C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc3c(C)cc(=O)oc3c2)N1.
What is the InChIKey of N-[4-amino-1-[2-[[3-(4-hydroxyphenyl)-1-[[3-(1H-indol-3-yl)-1-[[3-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methylidenepyrrolidine-2-carboxamide?
The InChIKey is BHMXWOSXTURJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58N10O10/c1-30-22-50(69)76-48-26-35(16-19-37(30)48)61-52(71)44(24-33-28-58-40-10-5-3-8-38(33)40)62-54(73)45(25-34-29-59-41-11-6-4-9-39(34)41)63-53(72)43(23-32-14-17-36(67)18-15-32)64-55(74)47-12-7-21-66(47)56(75)46(27-49(57)68)65-51(70)42-20-13-31(2)60-42/h3-6,8-11,14-19,22,26,28-29,42-47,58-60,67H,2,7,12-13,20-21,23-25,27H2,1H3,(H2,57,68)(H,61,71)(H,62,73)(H,63,72)(H,64,74)(H,65,70).
What are the key properties of N-[4-amino-1-[2-[[3-(4-hydroxyphenyl)-1-[[3-(1H-indol-3-yl)-1-[[3-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methylidenepyrrolidine-2-carboxamide?
N-[4-amino-1-[2-[[3-(4-hydroxyphenyl)-1-[[3-(1H-indol-3-yl)-1-[[3-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methylidenepyrrolidine-2-carboxamide has a molecular weight of 1031.14 g/mol, XLogP of 3.51, 19 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-[2-[[3-(4-hydroxyphenyl)-1-[[3-(1H-indol-3-yl)-1-[[3-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methylidenepyrrolidine-2-carboxamide is sourced from PubChem (CID 59716245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).