methyl N-[(2S)-1-[(2S,4S)-4-hydroxy-2-[6-[(2R,5R)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C49H61N9O8 — CID 89007184

IUPACmethyl N-[(2S)-1-[(2S,4S)-4-hydroxy-2-[6-[(2R,5R)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C(C)c1ccc(N2[C@@H](c3ccc4nc([C@@H]5C[C@H](O)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4C[C@H](O)CN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c3c2)cc1
InChIInChI=1S/C49H61N9O8/c1-25(2)28-9-13-31(14-10-28)58-38(29-11-15-34-36(19-29)52-44(50-34)40-21-32(59)23-56(40)46(61)42(26(3)4)54-48(63)65-7)17-18-39(58)30-12-16-35-37(20-30)53-45(51-35)41-22-33(60)24-57(41)47(62)43(27(5)6)55-49(64)66-8/h9-16,19-20,26-27,32-33,38-43,59-60H,1,17-18,21-24H2,2-8H3,(H,50,52)(H,51,53)(H,54,63)(H,55,64)/t32-,33-,38+,39+,40-,41-,42-,43-/m0/s1
InChIKeyBJNRAZDOKBOBGJ-OCKSSEJGSA-N
MW904.08 g/mol
LogP6.58
Rot. Bonds12

About methyl N-[(2S)-1-[(2S,4S)-4-hydroxy-2-[6-[(2R,5R)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-4-hydroxy-2-[6-[(2R,5R)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 89007184) has the molecular formula C49H61N9O8 and a molecular weight of 904.08 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-4-hydroxy-2-[6-[(2R,5R)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4S)-4-hydroxy-2-[6-[(2R,5R)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID89007184
Molecular FormulaC49H61N9O8
Molecular Weight904.08 g/mol
Exact Mass903.46
IUPAC Namemethyl N-[(2S)-1-[(2S,4S)-4-hydroxy-2-[6-[(2R,5R)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C(C)c1ccc(N2[C@@H](c3ccc4nc([C@@H]5C[C@H](O)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4C[C@H](O)CN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c3c2)cc1
InChIInChI=1S/C49H61N9O8/c1-25(2)28-9-13-31(14-10-28)58-38(29-11-15-34-36(19-29)52-44(50-34)40-21-32(59)23-56(40)46(61)42(26(3)4)54-48(63)65-7)17-18-39(58)30-12-16-35-37(20-30)53-45(51-35)41-22-33(60)24-57(41)47(62)43(27(5)6)55-49(64)66-8/h9-16,19-20,26-27,32-33,38-43,59-60H,1,17-18,21-24H2,2-8H3,(H,50,52)(H,51,53)(H,54,63)(H,55,64)/t32-,33-,38+,39+,40-,41-,42-,43-/m0/s1
InChIKeyBJNRAZDOKBOBGJ-OCKSSEJGSA-N
XLogP6.58
TPSA218.34 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500904.08
LogP ≤ 56.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S,4S)-4-hydroxy-2-[6-[(2R,5R)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-4-hydroxy-2-[6-[(2R,5R)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-4-hydroxy-2-[6-[(2R,5R)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 89007184) is methyl N-[(2S)-1-[(2S,4S)-4-hydroxy-2-[6-[(2R,5R)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-4-hydroxy-2-[6-[(2R,5R)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-4-hydroxy-2-[6-[(2R,5R)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C(C)c1ccc(N2[C@@H](c3ccc4nc([C@@H]5C[C@H](O)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4C[C@H](O)CN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c3c2)cc1.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-4-hydroxy-2-[6-[(2R,5R)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BJNRAZDOKBOBGJ-OCKSSEJGSA-N. The full InChI is InChI=1S/C49H61N9O8/c1-25(2)28-9-13-31(14-10-28)58-38(29-11-15-34-36(19-29)52-44(50-34)40-21-32(59)23-56(40)46(61)42(26(3)4)54-48(63)65-7)17-18-39(58)30-12-16-35-37(20-30)53-45(51-35)41-22-33(60)24-57(41)47(62)43(27(5)6)55-49(64)66-8/h9-16,19-20,26-27,32-33,38-43,59-60H,1,17-18,21-24H2,2-8H3,(H,50,52)(H,51,53)(H,54,63)(H,55,64)/t32-,33-,38+,39+,40-,41-,42-,43-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4S)-4-hydroxy-2-[6-[(2R,5R)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4S)-4-hydroxy-2-[6-[(2R,5R)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 904.08 g/mol, XLogP of 6.58, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4S)-4-hydroxy-2-[6-[(2R,5R)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89007184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).