N-[(3S,7R,10Z,13R,17S,20S)-7-(3-amino-3-oxopropyl)-13-[(2S)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]-10-(1H-indol-3-ylmethylidene)-17-(2-methylsulfanylethyl)-2,6,9,12,15,16,19-heptaoxo-1,5,8,11,14,18-hexazabicyclo[18.3.0]tricosan-3-yl]benzamide

C44H54N10O12S — CID 72793427

IUPACN-[(3S,7R,10Z,13R,17S,20S)-7-(3-amino-3-oxopropyl)-13-[(2S)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]-10-(1H-indol-3-ylmethylidene)-17-(2-methylsulfanylethyl)-2,6,9,12,15,16,19-heptaoxo-1,5,8,11,14,18-hexazabicyclo[18.3.0]tricosan-3-yl]benzamide
SMILESCSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)c2ccccc2)CNC(=O)[C@@H](CCC(N)=O)NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)[C@@H](C[C@H](O)C(=O)NCCO)NC(=O)C1=O
InChIInChI=1S/C44H54N10O12S/c1-67-19-15-28-36(58)43(65)52-31(21-34(56)42(64)46-16-18-55)40(62)51-30(20-25-22-47-27-11-6-5-10-26(25)27)39(61)50-29(13-14-35(45)57)38(60)48-23-32(53-37(59)24-8-3-2-4-9-24)44(66)54-17-7-12-33(54)41(63)49-28/h2-6,8-11,20,22,28-29,31-34,47,55-56H,7,12-19,21,23H2,1H3,(H2,45,57)(H,46,64)(H,48,60)(H,49,63)(H,50,61)(H,51,62)(H,52,65)(H,53,59)/b30-20-/t28-,29+,31+,32-,33-,34-/m0/s1
InChIKeyRIJAUTKWSDWZAH-MDUPEUTGSA-N
MW947.04 g/mol
LogP-2.55
Rot. Bonds14

About N-[(3S,7R,10Z,13R,17S,20S)-7-(3-amino-3-oxopropyl)-13-[(2S)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]-10-(1H-indol-3-ylmethylidene)-17-(2-methylsulfanylethyl)-2,6,9,12,15,16,19-heptaoxo-1,5,8,11,14,18-hexazabicyclo[18.3.0]tricosan-3-yl]benzamide

N-[(3S,7R,10Z,13R,17S,20S)-7-(3-amino-3-oxopropyl)-13-[(2S)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]-10-(1H-indol-3-ylmethylidene)-17-(2-methylsulfanylethyl)-2,6,9,12,15,16,19-heptaoxo-1,5,8,11,14,18-hexazabicyclo[18.3.0]tricosan-3-yl]benzamide (PubChem CID 72793427) has the molecular formula C44H54N10O12S and a molecular weight of 947.04 g/mol. Its IUPAC name is N-[(3S,7R,10Z,13R,17S,20S)-7-(3-amino-3-oxopropyl)-13-[(2S)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]-10-(1H-indol-3-ylmethylidene)-17-(2-methylsulfanylethyl)-2,6,9,12,15,16,19-heptaoxo-1,5,8,11,14,18-hexazabicyclo[18.3.0]tricosan-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3S,7R,10Z,13R,17S,20S)-7-(3-amino-3-oxopropyl)-13-[(2S)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]-10-(1H-indol-3-ylmethylidene)-17-(2-methylsulfanylethyl)-2,6,9,12,15,16,19-heptaoxo-1,5,8,11,14,18-hexazabicyclo[18.3.0]tricosan-3-yl]benzamide
PubChem CID72793427
Molecular FormulaC44H54N10O12S
Molecular Weight947.04 g/mol
Exact Mass946.36
IUPAC NameN-[(3S,7R,10Z,13R,17S,20S)-7-(3-amino-3-oxopropyl)-13-[(2S)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]-10-(1H-indol-3-ylmethylidene)-17-(2-methylsulfanylethyl)-2,6,9,12,15,16,19-heptaoxo-1,5,8,11,14,18-hexazabicyclo[18.3.0]tricosan-3-yl]benzamide
SMILESCSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)c2ccccc2)CNC(=O)[C@@H](CCC(N)=O)NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)[C@@H](C[C@H](O)C(=O)NCCO)NC(=O)C1=O
InChIInChI=1S/C44H54N10O12S/c1-67-19-15-28-36(58)43(65)52-31(21-34(56)42(64)46-16-18-55)40(62)51-30(20-25-22-47-27-11-6-5-10-26(25)27)39(61)50-29(13-14-35(45)57)38(60)48-23-32(53-37(59)24-8-3-2-4-9-24)44(66)54-17-7-12-33(54)41(63)49-28/h2-6,8-11,20,22,28-29,31-34,47,55-56H,7,12-19,21,23H2,1H3,(H2,45,57)(H,46,64)(H,48,60)(H,49,63)(H,50,61)(H,51,62)(H,52,65)(H,53,59)/b30-20-/t28-,29+,31+,32-,33-,34-/m0/s1
InChIKeyRIJAUTKWSDWZAH-MDUPEUTGSA-N
XLogP-2.55
TPSA340.42 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.04
LogP ≤ 5-2.55
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(3S,7R,10Z,13R,17S,20S)-7-(3-amino-3-oxopropyl)-13-[(2S)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]-10-(1H-indol-3-ylmethylidene)-17-(2-methylsulfanylethyl)-2,6,9,12,15,16,19-heptaoxo-1,5,8,11,14,18-hexazabicyclo[18.3.0]tricosan-3-yl]benzamide 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 N-[(3S,7R,10Z,13R,17S,20S)-7-(3-amino-3-oxopropyl)-13-[(2S)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]-10-(1H-indol-3-ylmethylidene)-17-(2-methylsulfanylethyl)-2,6,9,12,15,16,19-heptaoxo-1,5,8,11,14,18-hexazabicyclo[18.3.0]tricosan-3-yl]benzamide?
The IUPAC name of N-[(3S,7R,10Z,13R,17S,20S)-7-(3-amino-3-oxopropyl)-13-[(2S)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]-10-(1H-indol-3-ylmethylidene)-17-(2-methylsulfanylethyl)-2,6,9,12,15,16,19-heptaoxo-1,5,8,11,14,18-hexazabicyclo[18.3.0]tricosan-3-yl]benzamide (CID 72793427) is N-[(3S,7R,10Z,13R,17S,20S)-7-(3-amino-3-oxopropyl)-13-[(2S)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]-10-(1H-indol-3-ylmethylidene)-17-(2-methylsulfanylethyl)-2,6,9,12,15,16,19-heptaoxo-1,5,8,11,14,18-hexazabicyclo[18.3.0]tricosan-3-yl]benzamide.
What is the SMILES notation for N-[(3S,7R,10Z,13R,17S,20S)-7-(3-amino-3-oxopropyl)-13-[(2S)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]-10-(1H-indol-3-ylmethylidene)-17-(2-methylsulfanylethyl)-2,6,9,12,15,16,19-heptaoxo-1,5,8,11,14,18-hexazabicyclo[18.3.0]tricosan-3-yl]benzamide?
The canonical SMILES for N-[(3S,7R,10Z,13R,17S,20S)-7-(3-amino-3-oxopropyl)-13-[(2S)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]-10-(1H-indol-3-ylmethylidene)-17-(2-methylsulfanylethyl)-2,6,9,12,15,16,19-heptaoxo-1,5,8,11,14,18-hexazabicyclo[18.3.0]tricosan-3-yl]benzamide is CSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)c2ccccc2)CNC(=O)[C@@H](CCC(N)=O)NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)[C@@H](C[C@H](O)C(=O)NCCO)NC(=O)C1=O.
What is the InChIKey of N-[(3S,7R,10Z,13R,17S,20S)-7-(3-amino-3-oxopropyl)-13-[(2S)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]-10-(1H-indol-3-ylmethylidene)-17-(2-methylsulfanylethyl)-2,6,9,12,15,16,19-heptaoxo-1,5,8,11,14,18-hexazabicyclo[18.3.0]tricosan-3-yl]benzamide?
The InChIKey is RIJAUTKWSDWZAH-MDUPEUTGSA-N. The full InChI is InChI=1S/C44H54N10O12S/c1-67-19-15-28-36(58)43(65)52-31(21-34(56)42(64)46-16-18-55)40(62)51-30(20-25-22-47-27-11-6-5-10-26(25)27)39(61)50-29(13-14-35(45)57)38(60)48-23-32(53-37(59)24-8-3-2-4-9-24)44(66)54-17-7-12-33(54)41(63)49-28/h2-6,8-11,20,22,28-29,31-34,47,55-56H,7,12-19,21,23H2,1H3,(H2,45,57)(H,46,64)(H,48,60)(H,49,63)(H,50,61)(H,51,62)(H,52,65)(H,53,59)/b30-20-/t28-,29+,31+,32-,33-,34-/m0/s1.
What are the key properties of N-[(3S,7R,10Z,13R,17S,20S)-7-(3-amino-3-oxopropyl)-13-[(2S)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]-10-(1H-indol-3-ylmethylidene)-17-(2-methylsulfanylethyl)-2,6,9,12,15,16,19-heptaoxo-1,5,8,11,14,18-hexazabicyclo[18.3.0]tricosan-3-yl]benzamide?
N-[(3S,7R,10Z,13R,17S,20S)-7-(3-amino-3-oxopropyl)-13-[(2S)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]-10-(1H-indol-3-ylmethylidene)-17-(2-methylsulfanylethyl)-2,6,9,12,15,16,19-heptaoxo-1,5,8,11,14,18-hexazabicyclo[18.3.0]tricosan-3-yl]benzamide has a molecular weight of 947.04 g/mol, XLogP of -2.55, 14 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7R,10Z,13R,17S,20S)-7-(3-amino-3-oxopropyl)-13-[(2S)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]-10-(1H-indol-3-ylmethylidene)-17-(2-methylsulfanylethyl)-2,6,9,12,15,16,19-heptaoxo-1,5,8,11,14,18-hexazabicyclo[18.3.0]tricosan-3-yl]benzamide is sourced from PubChem (CID 72793427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).