(4S)-11-(1,3-benzodioxol-5-ylmethyl)-14,17-dicyclopentyl-20-[2-(2,4-dichlorophenyl)ethyl]-23-(2-methoxyethylamino)-6,9,12,15,18-pentaoxo-8-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thia-5,8,11,14,17,20,22,24,25-nonazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4-carboxamide

C52H68Cl2N12O10S — CID 132521796

IUPAC(4S)-11-(1,3-benzodioxol-5-ylmethyl)-14,17-dicyclopentyl-20-[2-(2,4-dichlorophenyl)ethyl]-23-(2-methoxyethylamino)-6,9,12,15,18-pentaoxo-8-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thia-5,8,11,14,17,20,22,24,25-nonazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4-carboxamide
SMILESCOCCNc1nc2nc(n1)N(CCc1ccc(Cl)cc1Cl)CC(=O)N(C1CCCC1)CC(=O)N(C1CCCC1)CC(=O)N(Cc1ccc3c(c1)OCO3)CC(=O)N(CCCN1CCCC1=O)CC(=O)N[C@@H](C(N)=O)CS2
InChIInChI=1S/C52H68Cl2N12O10S/c1-74-23-18-56-50-58-51-60-52(59-50)77-32-40(49(55)73)57-43(67)27-62(21-7-20-61-19-6-12-44(61)68)45(69)28-64(26-34-13-16-41-42(24-34)76-33-75-41)46(70)30-65(37-8-2-3-9-37)48(72)31-66(38-10-4-5-11-38)47(71)29-63(51)22-17-35-14-15-36(53)25-39(35)54/h13-16,24-25,37-38,40H,2-12,17-23,26-33H2,1H3,(H2,55,73)(H,57,67)(H,56,58,59,60)/t40-/m1/s1
InChIKeyPLIUYAMYEKDQFS-RRHRGVEJSA-N
MW1124.16 g/mol
LogP3.50
Rot. Bonds16

About (4S)-11-(1,3-benzodioxol-5-ylmethyl)-14,17-dicyclopentyl-20-[2-(2,4-dichlorophenyl)ethyl]-23-(2-methoxyethylamino)-6,9,12,15,18-pentaoxo-8-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thia-5,8,11,14,17,20,22,24,25-nonazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4-carboxamide

(4S)-11-(1,3-benzodioxol-5-ylmethyl)-14,17-dicyclopentyl-20-[2-(2,4-dichlorophenyl)ethyl]-23-(2-methoxyethylamino)-6,9,12,15,18-pentaoxo-8-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thia-5,8,11,14,17,20,22,24,25-nonazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4-carboxamide (PubChem CID 132521796) has the molecular formula C52H68Cl2N12O10S and a molecular weight of 1124.16 g/mol. Its IUPAC name is (4S)-11-(1,3-benzodioxol-5-ylmethyl)-14,17-dicyclopentyl-20-[2-(2,4-dichlorophenyl)ethyl]-23-(2-methoxyethylamino)-6,9,12,15,18-pentaoxo-8-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thia-5,8,11,14,17,20,22,24,25-nonazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4-carboxamide.

Molecular Properties

Compound Name(4S)-11-(1,3-benzodioxol-5-ylmethyl)-14,17-dicyclopentyl-20-[2-(2,4-dichlorophenyl)ethyl]-23-(2-methoxyethylamino)-6,9,12,15,18-pentaoxo-8-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thia-5,8,11,14,17,20,22,24,25-nonazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4-carboxamide
PubChem CID132521796
Molecular FormulaC52H68Cl2N12O10S
Molecular Weight1124.16 g/mol
Exact Mass1122.43
IUPAC Name(4S)-11-(1,3-benzodioxol-5-ylmethyl)-14,17-dicyclopentyl-20-[2-(2,4-dichlorophenyl)ethyl]-23-(2-methoxyethylamino)-6,9,12,15,18-pentaoxo-8-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thia-5,8,11,14,17,20,22,24,25-nonazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4-carboxamide
SMILESCOCCNc1nc2nc(n1)N(CCc1ccc(Cl)cc1Cl)CC(=O)N(C1CCCC1)CC(=O)N(C1CCCC1)CC(=O)N(Cc1ccc3c(c1)OCO3)CC(=O)N(CCCN1CCCC1=O)CC(=O)N[C@@H](C(N)=O)CS2
InChIInChI=1S/C52H68Cl2N12O10S/c1-74-23-18-56-50-58-51-60-52(59-50)77-32-40(49(55)73)57-43(67)27-62(21-7-20-61-19-6-12-44(61)68)45(69)28-64(26-34-13-16-41-42(24-34)76-33-75-41)46(70)30-65(37-8-2-3-9-37)48(72)31-66(38-10-4-5-11-38)47(71)29-63(51)22-17-35-14-15-36(53)25-39(35)54/h13-16,24-25,37-38,40H,2-12,17-23,26-33H2,1H3,(H2,55,73)(H,57,67)(H,56,58,59,60)/t40-/m1/s1
InChIKeyPLIUYAMYEKDQFS-RRHRGVEJSA-N
XLogP3.50
TPSA255.37 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001124.16
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (4S)-11-(1,3-benzodioxol-5-ylmethyl)-14,17-dicyclopentyl-20-[2-(2,4-dichlorophenyl)ethyl]-23-(2-methoxyethylamino)-6,9,12,15,18-pentaoxo-8-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thia-5,8,11,14,17,20,22,24,25-nonazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-11-(1,3-benzodioxol-5-ylmethyl)-14,17-dicyclopentyl-20-[2-(2,4-dichlorophenyl)ethyl]-23-(2-methoxyethylamino)-6,9,12,15,18-pentaoxo-8-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thia-5,8,11,14,17,20,22,24,25-nonazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4-carboxamide?
The IUPAC name of (4S)-11-(1,3-benzodioxol-5-ylmethyl)-14,17-dicyclopentyl-20-[2-(2,4-dichlorophenyl)ethyl]-23-(2-methoxyethylamino)-6,9,12,15,18-pentaoxo-8-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thia-5,8,11,14,17,20,22,24,25-nonazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4-carboxamide (CID 132521796) is (4S)-11-(1,3-benzodioxol-5-ylmethyl)-14,17-dicyclopentyl-20-[2-(2,4-dichlorophenyl)ethyl]-23-(2-methoxyethylamino)-6,9,12,15,18-pentaoxo-8-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thia-5,8,11,14,17,20,22,24,25-nonazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4-carboxamide.
What is the SMILES notation for (4S)-11-(1,3-benzodioxol-5-ylmethyl)-14,17-dicyclopentyl-20-[2-(2,4-dichlorophenyl)ethyl]-23-(2-methoxyethylamino)-6,9,12,15,18-pentaoxo-8-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thia-5,8,11,14,17,20,22,24,25-nonazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4-carboxamide?
The canonical SMILES for (4S)-11-(1,3-benzodioxol-5-ylmethyl)-14,17-dicyclopentyl-20-[2-(2,4-dichlorophenyl)ethyl]-23-(2-methoxyethylamino)-6,9,12,15,18-pentaoxo-8-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thia-5,8,11,14,17,20,22,24,25-nonazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4-carboxamide is COCCNc1nc2nc(n1)N(CCc1ccc(Cl)cc1Cl)CC(=O)N(C1CCCC1)CC(=O)N(C1CCCC1)CC(=O)N(Cc1ccc3c(c1)OCO3)CC(=O)N(CCCN1CCCC1=O)CC(=O)N[C@@H](C(N)=O)CS2.
What is the InChIKey of (4S)-11-(1,3-benzodioxol-5-ylmethyl)-14,17-dicyclopentyl-20-[2-(2,4-dichlorophenyl)ethyl]-23-(2-methoxyethylamino)-6,9,12,15,18-pentaoxo-8-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thia-5,8,11,14,17,20,22,24,25-nonazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4-carboxamide?
The InChIKey is PLIUYAMYEKDQFS-RRHRGVEJSA-N. The full InChI is InChI=1S/C52H68Cl2N12O10S/c1-74-23-18-56-50-58-51-60-52(59-50)77-32-40(49(55)73)57-43(67)27-62(21-7-20-61-19-6-12-44(61)68)45(69)28-64(26-34-13-16-41-42(24-34)76-33-75-41)46(70)30-65(37-8-2-3-9-37)48(72)31-66(38-10-4-5-11-38)47(71)29-63(51)22-17-35-14-15-36(53)25-39(35)54/h13-16,24-25,37-38,40H,2-12,17-23,26-33H2,1H3,(H2,55,73)(H,57,67)(H,56,58,59,60)/t40-/m1/s1.
What are the key properties of (4S)-11-(1,3-benzodioxol-5-ylmethyl)-14,17-dicyclopentyl-20-[2-(2,4-dichlorophenyl)ethyl]-23-(2-methoxyethylamino)-6,9,12,15,18-pentaoxo-8-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thia-5,8,11,14,17,20,22,24,25-nonazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4-carboxamide?
(4S)-11-(1,3-benzodioxol-5-ylmethyl)-14,17-dicyclopentyl-20-[2-(2,4-dichlorophenyl)ethyl]-23-(2-methoxyethylamino)-6,9,12,15,18-pentaoxo-8-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thia-5,8,11,14,17,20,22,24,25-nonazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4-carboxamide has a molecular weight of 1124.16 g/mol, XLogP of 3.50, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-11-(1,3-benzodioxol-5-ylmethyl)-14,17-dicyclopentyl-20-[2-(2,4-dichlorophenyl)ethyl]-23-(2-methoxyethylamino)-6,9,12,15,18-pentaoxo-8-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thia-5,8,11,14,17,20,22,24,25-nonazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4-carboxamide is sourced from PubChem (CID 132521796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).