[(2S)-1-[(2S)-2-[5-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C58H69N11O7 — CID 87572298

IUPAC[(2S)-1-[(2S)-2-[5-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc([C@@H]3CC[C@@H](c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]5)cc4)N3c3ccc(-c4ccc(N5CCOCC5)nc4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C58H69N11O7/c1-35(2)51(64-57(72)73)55(70)67-26-6-8-48(67)53-60-33-44(62-53)38-10-14-40(15-11-38)46-23-24-47(69(46)43-21-18-37(19-22-43)42-20-25-50(59-32-42)66-28-30-76-31-29-66)41-16-12-39(13-17-41)45-34-61-54(63-45)49-9-7-27-68(49)56(71)52(36(3)4)65-58(74)75-5/h10-22,25,32-36,46-49,51-52,64H,6-9,23-24,26-31H2,1-5H3,(H,60,62)(H,61,63)(H,65,74)(H,72,73)/t46-,47-,48-,49-,51-,52-/m0/s1
InChIKeyNHJLLABVSUUZJW-BAWXINPOSA-N
MW1032.26 g/mol
LogP9.45
Rot. Bonds15

About [(2S)-1-[(2S)-2-[5-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[5-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 87572298) has the molecular formula C58H69N11O7 and a molecular weight of 1032.26 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[5-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID87572298
Molecular FormulaC58H69N11O7
Molecular Weight1032.26 g/mol
Exact Mass1031.54
IUPAC Name[(2S)-1-[(2S)-2-[5-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc([C@@H]3CC[C@@H](c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]5)cc4)N3c3ccc(-c4ccc(N5CCOCC5)nc4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C58H69N11O7/c1-35(2)51(64-57(72)73)55(70)67-26-6-8-48(67)53-60-33-44(62-53)38-10-14-40(15-11-38)46-23-24-47(69(46)43-21-18-37(19-22-43)42-20-25-50(59-32-42)66-28-30-76-31-29-66)41-16-12-39(13-17-41)45-34-61-54(63-45)49-9-7-27-68(49)56(71)52(36(3)4)65-58(74)75-5/h10-22,25,32-36,46-49,51-52,64H,6-9,23-24,26-31H2,1-5H3,(H,60,62)(H,61,63)(H,65,74)(H,72,73)/t46-,47-,48-,49-,51-,52-/m0/s1
InChIKeyNHJLLABVSUUZJW-BAWXINPOSA-N
XLogP9.45
TPSA214.24 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.26
LogP ≤ 59.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [(2S)-1-[(2S)-2-[5-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]-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-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 87572298) is [(2S)-1-[(2S)-2-[5-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]-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-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc([C@@H]3CC[C@@H](c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]5)cc4)N3c3ccc(-c4ccc(N5CCOCC5)nc4)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is NHJLLABVSUUZJW-BAWXINPOSA-N. The full InChI is InChI=1S/C58H69N11O7/c1-35(2)51(64-57(72)73)55(70)67-26-6-8-48(67)53-60-33-44(62-53)38-10-14-40(15-11-38)46-23-24-47(69(46)43-21-18-37(19-22-43)42-20-25-50(59-32-42)66-28-30-76-31-29-66)41-16-12-39(13-17-41)45-34-61-54(63-45)49-9-7-27-68(49)56(71)52(36(3)4)65-58(74)75-5/h10-22,25,32-36,46-49,51-52,64H,6-9,23-24,26-31H2,1-5H3,(H,60,62)(H,61,63)(H,65,74)(H,72,73)/t46-,47-,48-,49-,51-,52-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[(2S)-2-[5-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 1032.26 g/mol, XLogP of 9.45, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[5-[4-[(2S,5S)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 87572298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).