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

C52H61N11O7 — CID 87571350

IUPAC[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrol-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(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]5)cc4)n3-c3ccc(N4CCOCC4)nc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C52H61N11O7/c1-31(2)45(58-51(66)67)49(64)61-22-6-8-42(61)47-54-29-38(56-47)33-10-14-35(15-11-33)40-19-20-41(63(40)37-18-21-44(53-28-37)60-24-26-70-27-25-60)36-16-12-34(13-17-36)39-30-55-48(57-39)43-9-7-23-62(43)50(65)46(32(3)4)59-52(68)69-5/h10-21,28-32,42-43,45-46,58H,6-9,22-27H2,1-5H3,(H,54,56)(H,55,57)(H,59,68)(H,66,67)/t42-,43-,45-,46-/m0/s1
InChIKeyMAKSRNXBZINAPV-FNIOGICISA-N
MW952.13 g/mol
LogP7.82
Rot. Bonds14

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

[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 87571350) has the molecular formula C52H61N11O7 and a molecular weight of 952.13 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrol-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-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID87571350
Molecular FormulaC52H61N11O7
Molecular Weight952.13 g/mol
Exact Mass951.48
IUPAC Name[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrol-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(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]5)cc4)n3-c3ccc(N4CCOCC4)nc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C52H61N11O7/c1-31(2)45(58-51(66)67)49(64)61-22-6-8-42(61)47-54-29-38(56-47)33-10-14-35(15-11-33)40-19-20-41(63(40)37-18-21-44(53-28-37)60-24-26-70-27-25-60)36-16-12-34(13-17-36)39-30-55-48(57-39)43-9-7-23-62(43)50(65)46(32(3)4)59-52(68)69-5/h10-21,28-32,42-43,45-46,58H,6-9,22-27H2,1-5H3,(H,54,56)(H,55,57)(H,59,68)(H,66,67)/t42-,43-,45-,46-/m0/s1
InChIKeyMAKSRNXBZINAPV-FNIOGICISA-N
XLogP7.82
TPSA215.93 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.13
LogP ≤ 57.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrol-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-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrol-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-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 87571350) is [(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrol-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-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrol-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-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrol-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(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]5)cc4)n3-c3ccc(N4CCOCC4)nc3)cc2)[nH]1)C(C)C.
What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is MAKSRNXBZINAPV-FNIOGICISA-N. The full InChI is InChI=1S/C52H61N11O7/c1-31(2)45(58-51(66)67)49(64)61-22-6-8-42(61)47-54-29-38(56-47)33-10-14-35(15-11-33)40-19-20-41(63(40)37-18-21-44(53-28-37)60-24-26-70-27-25-60)36-16-12-34(13-17-36)39-30-55-48(57-39)43-9-7-23-62(43)50(65)46(32(3)4)59-52(68)69-5/h10-21,28-32,42-43,45-46,58H,6-9,22-27H2,1-5H3,(H,54,56)(H,55,57)(H,59,68)(H,66,67)/t42-,43-,45-,46-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 952.13 g/mol, XLogP of 7.82, 14 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-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 87571350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).