[(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]-methylcarbamic acid

C53H63N11O7 — CID 87378824

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]-methylcarbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]5)cc4)n3-c3ccc(N4CCOCC4)nc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C53H63N11O7/c1-32(2)46(59-52(67)70-6)50(65)62-23-7-9-43(62)48-55-30-39(57-48)34-11-15-36(16-12-34)41-20-21-42(64(41)38-19-22-45(54-29-38)61-25-27-71-28-26-61)37-17-13-35(14-18-37)40-31-56-49(58-40)44-10-8-24-63(44)51(66)47(33(3)4)60(5)53(68)69/h11-22,29-33,43-44,46-47H,7-10,23-28H2,1-6H3,(H,55,57)(H,56,58)(H,59,67)(H,68,69)/t43-,44-,46-,47-/m0/s1
InChIKeyZPSGCJYKGPTPOR-GDUCZCPTSA-N
MW966.16 g/mol
LogP8.17
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]-methylcarbamic 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]-methylcarbamic acid (PubChem CID 87378824) has the molecular formula C53H63N11O7 and a molecular weight of 966.16 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]-methylcarbamic 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]-methylcarbamic acid
PubChem CID87378824
Molecular FormulaC53H63N11O7
Molecular Weight966.16 g/mol
Exact Mass965.49
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]-methylcarbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]5)cc4)n3-c3ccc(N4CCOCC4)nc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C53H63N11O7/c1-32(2)46(59-52(67)70-6)50(65)62-23-7-9-43(62)48-55-30-39(57-48)34-11-15-36(16-12-34)41-20-21-42(64(41)38-19-22-45(54-29-38)61-25-27-71-28-26-61)37-17-13-35(14-18-37)40-31-56-49(58-40)44-10-8-24-63(44)51(66)47(33(3)4)60(5)53(68)69/h11-22,29-33,43-44,46-47H,7-10,23-28H2,1-6H3,(H,55,57)(H,56,58)(H,59,67)(H,68,69)/t43-,44-,46-,47-/m0/s1
InChIKeyZPSGCJYKGPTPOR-GDUCZCPTSA-N
XLogP8.17
TPSA207.14 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.16
LogP ≤ 58.17
H-Bond Donors ≤ 54
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]-methylcarbamic 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]-methylcarbamic 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]-methylcarbamic acid (CID 87378824) 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]-methylcarbamic 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]-methylcarbamic 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]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[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]-methylcarbamic acid?
The InChIKey is ZPSGCJYKGPTPOR-GDUCZCPTSA-N. The full InChI is InChI=1S/C53H63N11O7/c1-32(2)46(59-52(67)70-6)50(65)62-23-7-9-43(62)48-55-30-39(57-48)34-11-15-36(16-12-34)41-20-21-42(64(41)38-19-22-45(54-29-38)61-25-27-71-28-26-61)37-17-13-35(14-18-37)40-31-56-49(58-40)44-10-8-24-63(44)51(66)47(33(3)4)60(5)53(68)69/h11-22,29-33,43-44,46-47H,7-10,23-28H2,1-6H3,(H,55,57)(H,56,58)(H,59,67)(H,68,69)/t43-,44-,46-,47-/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]-methylcarbamic 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]-methylcarbamic acid has a molecular weight of 966.16 g/mol, XLogP of 8.17, 14 rotatable bonds, 4 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]-methylcarbamic acid is sourced from PubChem (CID 87378824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).