[(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C45H51N9O8S — CID 68581944

IUPAC[(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc3c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]5)cc4n(S(=O)(=O)c4ccccc4)c3c2)[nH]1)C(C)C
InChIInChI=1S/C45H51N9O8S/c1-25(2)38(50-44(57)58)42(55)52-19-9-13-34(52)40-46-23-32(48-40)27-15-17-30-31-18-16-28(22-37(31)54(36(30)21-27)63(60,61)29-11-7-6-8-12-29)33-24-47-41(49-33)35-14-10-20-53(35)43(56)39(26(3)4)51-45(59)62-5/h6-8,11-12,15-18,21-26,34-35,38-39,50H,9-10,13-14,19-20H2,1-5H3,(H,46,48)(H,47,49)(H,51,59)(H,57,58)/t34-,35?,38-,39-/m0/s1
InChIKeyGTSJQDQFXBNJJV-DUBXFYDXSA-N
MW878.02 g/mol
LogP6.81
Rot. Bonds12

About [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68581944) has the molecular formula C45H51N9O8S and a molecular weight of 878.02 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID68581944
Molecular FormulaC45H51N9O8S
Molecular Weight878.02 g/mol
Exact Mass877.36
IUPAC Name[(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc3c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]5)cc4n(S(=O)(=O)c4ccccc4)c3c2)[nH]1)C(C)C
InChIInChI=1S/C45H51N9O8S/c1-25(2)38(50-44(57)58)42(55)52-19-9-13-34(52)40-46-23-32(48-40)27-15-17-30-31-18-16-28(22-37(31)54(36(30)21-27)63(60,61)29-11-7-6-8-12-29)33-24-47-41(49-33)35-14-10-20-53(35)43(56)39(26(3)4)51-45(59)62-5/h6-8,11-12,15-18,21-26,34-35,38-39,50H,9-10,13-14,19-20H2,1-5H3,(H,46,48)(H,47,49)(H,51,59)(H,57,58)/t34-,35?,38-,39-/m0/s1
InChIKeyGTSJQDQFXBNJJV-DUBXFYDXSA-N
XLogP6.81
TPSA224.71 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.02
LogP ≤ 56.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 68581944) is [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc3c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]5)cc4n(S(=O)(=O)c4ccccc4)c3c2)[nH]1)C(C)C.
What is the InChIKey of [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is GTSJQDQFXBNJJV-DUBXFYDXSA-N. The full InChI is InChI=1S/C45H51N9O8S/c1-25(2)38(50-44(57)58)42(55)52-19-9-13-34(52)40-46-23-32(48-40)27-15-17-30-31-18-16-28(22-37(31)54(36(30)21-27)63(60,61)29-11-7-6-8-12-29)33-24-47-41(49-33)35-14-10-20-53(35)43(56)39(26(3)4)51-45(59)62-5/h6-8,11-12,15-18,21-26,34-35,38-39,50H,9-10,13-14,19-20H2,1-5H3,(H,46,48)(H,47,49)(H,51,59)(H,57,58)/t34-,35?,38-,39-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 878.02 g/mol, XLogP of 6.81, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68581944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).