methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[butyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C55H69N11O7 — CID 89007183

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[butyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCCN(C(=O)[C@@H](NC(=O)OC)C(C)C)c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(-c4ccc(N5CCOCC5)nc4)cc3)cc2[nH]1
InChIInChI=1S/C55H69N11O7/c1-8-9-24-65(52(68)49(34(4)5)62-55(70)72-7)53-59-41-20-15-37(31-43(41)60-53)45-22-21-44(66(45)39-17-12-35(13-18-39)38-16-23-47(56-32-38)63-26-28-73-29-27-63)36-14-19-40-42(30-36)58-50(57-40)46-11-10-25-64(46)51(67)48(33(2)3)61-54(69)71-6/h12-20,23,30-34,44-46,48-49H,8-11,21-22,24-29H2,1-7H3,(H,57,58)(H,59,60)(H,61,69)(H,62,70)/t44-,45-,46+,48+,49+/m1/s1
InChIKeyIQVRWDNYQYHEED-XYDZCKIESA-N
MW996.23 g/mol
LogP8.98
Rot. Bonds16

About methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[butyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[butyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 89007183) has the molecular formula C55H69N11O7 and a molecular weight of 996.23 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[butyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]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)-2-[6-[(2R,5R)-5-[2-[butyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID89007183
Molecular FormulaC55H69N11O7
Molecular Weight996.23 g/mol
Exact Mass995.54
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[butyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCCN(C(=O)[C@@H](NC(=O)OC)C(C)C)c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(-c4ccc(N5CCOCC5)nc4)cc3)cc2[nH]1
InChIInChI=1S/C55H69N11O7/c1-8-9-24-65(52(68)49(34(4)5)62-55(70)72-7)53-59-41-20-15-37(31-43(41)60-53)45-22-21-44(66(45)39-17-12-35(13-18-39)38-16-23-47(56-32-38)63-26-28-73-29-27-63)36-14-19-40-42(30-36)58-50(57-40)46-11-10-25-64(46)51(67)48(33(2)3)61-54(69)71-6/h12-20,23,30-34,44-46,48-49H,8-11,21-22,24-29H2,1-7H3,(H,57,58)(H,59,60)(H,61,69)(H,62,70)/t44-,45-,46+,48+,49+/m1/s1
InChIKeyIQVRWDNYQYHEED-XYDZCKIESA-N
XLogP8.98
TPSA203.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.23
LogP ≤ 58.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[butyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]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)-2-[6-[(2R,5R)-5-[2-[butyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]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)-2-[6-[(2R,5R)-5-[2-[butyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 89007183) is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[butyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]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)-2-[6-[(2R,5R)-5-[2-[butyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]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)-2-[6-[(2R,5R)-5-[2-[butyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCCCN(C(=O)[C@@H](NC(=O)OC)C(C)C)c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(-c4ccc(N5CCOCC5)nc4)cc3)cc2[nH]1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[butyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IQVRWDNYQYHEED-XYDZCKIESA-N. The full InChI is InChI=1S/C55H69N11O7/c1-8-9-24-65(52(68)49(34(4)5)62-55(70)72-7)53-59-41-20-15-37(31-43(41)60-53)45-22-21-44(66(45)39-17-12-35(13-18-39)38-16-23-47(56-32-38)63-26-28-73-29-27-63)36-14-19-40-42(30-36)58-50(57-40)46-11-10-25-64(46)51(67)48(33(2)3)61-54(69)71-6/h12-20,23,30-34,44-46,48-49H,8-11,21-22,24-29H2,1-7H3,(H,57,58)(H,59,60)(H,61,69)(H,62,70)/t44-,45-,46+,48+,49+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[butyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[butyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 996.23 g/mol, XLogP of 8.98, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[butyl-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89007183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).