N-[3-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide

C73H93ClN20O15 — CID 170325438

IUPACN-[3-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCOCCOCCOCCOCCNC(=O)CCNC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)CCNC(=O)c6cc(NC(=O)c7nccn7C)cn6C)cn5C)cn4C)cn3C)c(Cl)c1)n2C[C@H](C)N1CCOCC1
InChIInChI=1S/C73H93ClN20O15/c1-46(93-24-27-104-28-25-93)41-94-55-12-11-50(65-47(2)87-109-48(65)3)38-54(55)82-61(94)14-10-49-9-13-58(53(74)37-49)108-36-35-107-34-33-106-32-31-105-30-29-103-26-22-75-62(95)15-18-79-71(100)67-85-59(44-91(67)7)83-63(96)16-19-78-70(99)57-40-52(43-90(57)6)81-73(102)68-86-60(45-92(68)8)84-64(97)17-20-77-69(98)56-39-51(42-89(56)5)80-72(101)66-76-21-23-88(66)4/h9,11-13,21,23,37-40,42-46H,10,14-20,22,24-36,41H2,1-8H3,(H,75,95)(H,77,98)(H,78,99)(H,79,100)(H,80,101)(H,81,102)(H,83,96)(H,84,97)/t46-/m0/s1
InChIKeyVHOHVADIJDNRKI-DXQCBLCSSA-N
MW1526.12 g/mol
LogP4.75
Rot. Bonds41

About N-[3-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide

N-[3-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide (PubChem CID 170325438) has the molecular formula C73H93ClN20O15 and a molecular weight of 1526.12 g/mol. Its IUPAC name is N-[3-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
PubChem CID170325438
Molecular FormulaC73H93ClN20O15
Molecular Weight1526.12 g/mol
Exact Mass1524.68
IUPAC NameN-[3-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCOCCOCCOCCOCCNC(=O)CCNC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)CCNC(=O)c6cc(NC(=O)c7nccn7C)cn6C)cn5C)cn4C)cn3C)c(Cl)c1)n2C[C@H](C)N1CCOCC1
InChIInChI=1S/C73H93ClN20O15/c1-46(93-24-27-104-28-25-93)41-94-55-12-11-50(65-47(2)87-109-48(65)3)38-54(55)82-61(94)14-10-49-9-13-58(53(74)37-49)108-36-35-107-34-33-106-32-31-105-30-29-103-26-22-75-62(95)15-18-79-71(100)67-85-59(44-91(67)7)83-63(96)16-19-78-70(99)57-40-52(43-90(57)6)81-73(102)68-86-60(45-92(68)8)84-64(97)17-20-77-69(98)56-39-51(42-89(56)5)80-72(101)66-76-21-23-88(66)4/h9,11-13,21,23,37-40,42-46H,10,14-20,22,24-36,41H2,1-8H3,(H,75,95)(H,77,98)(H,78,99)(H,79,100)(H,80,101)(H,81,102)(H,83,96)(H,84,97)/t46-/m0/s1
InChIKeyVHOHVADIJDNRKI-DXQCBLCSSA-N
XLogP4.75
TPSA398.59 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds41
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001526.12
LogP ≤ 54.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze N-[3-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?
The IUPAC name of N-[3-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide (CID 170325438) is N-[3-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide.
What is the SMILES notation for N-[3-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?
The canonical SMILES for N-[3-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide is Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCOCCOCCOCCOCCNC(=O)CCNC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)CCNC(=O)c6cc(NC(=O)c7nccn7C)cn6C)cn5C)cn4C)cn3C)c(Cl)c1)n2C[C@H](C)N1CCOCC1.
What is the InChIKey of N-[3-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?
The InChIKey is VHOHVADIJDNRKI-DXQCBLCSSA-N. The full InChI is InChI=1S/C73H93ClN20O15/c1-46(93-24-27-104-28-25-93)41-94-55-12-11-50(65-47(2)87-109-48(65)3)38-54(55)82-61(94)14-10-49-9-13-58(53(74)37-49)108-36-35-107-34-33-106-32-31-105-30-29-103-26-22-75-62(95)15-18-79-71(100)67-85-59(44-91(67)7)83-63(96)16-19-78-70(99)57-40-52(43-90(57)6)81-73(102)68-86-60(45-92(68)8)84-64(97)17-20-77-69(98)56-39-51(42-89(56)5)80-72(101)66-76-21-23-88(66)4/h9,11-13,21,23,37-40,42-46H,10,14-20,22,24-36,41H2,1-8H3,(H,75,95)(H,77,98)(H,78,99)(H,79,100)(H,80,101)(H,81,102)(H,83,96)(H,84,97)/t46-/m0/s1.
What are the key properties of N-[3-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?
N-[3-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide has a molecular weight of 1526.12 g/mol, XLogP of 4.75, 41 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 170325438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).