methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-hydroxyphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]pyrrolidin-2-yl]anilino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H63N7O8 — CID 70827887

About methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-hydroxyphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]pyrrolidin-2-yl]anilino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-hydroxyphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]pyrrolidin-2-yl]anilino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70827887) has the molecular formula C46H63N7O8 and a molecular weight of 842.05 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-hydroxyphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]pyrrolidin-2-yl]anilino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-hydroxyphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]pyrrolidin-2-yl]anilino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70827887
• Molecular Formula: C46H63N7O8
• Molecular Weight: 842.05 g/mol
• Exact Mass: 841.47
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-hydroxyphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]pyrrolidin-2-yl]anilino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1CNc1ccc([C@H]2CC[C@H](C3C=CC(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)=CC3)N2c2ccc(O)cc2)cc1)C(C)C
• InChI: InChI=1S/C46H63N7O8/c1-28(2)40(49-45(58)60-5)43(56)51-25-7-9-35(51)27-47-32-15-11-30(12-16-32)37-23-24-38(53(37)34-19-21-36(54)22-20-34)31-13-17-33(18-14-31)48-42(55)39-10-8-26-52(39)44(57)41(29(3)4)50-46(59)61-6/h11-13,15-22,28-29,31,35,37-41,47,54H,7-10,14,23-27H2,1-6H3,(H,48,55)(H,49,58)(H,50,59)/t31?,35-,37+,38+,39-,40-,41-/m0/s1
• InChIKey: IGEVEGNGRARQFU-CRKIHYENSA-N
• XLogP: 5.83
• TPSA: 181.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.05
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-hydroxyphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]pyrrolidin-2-yl]anilino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-hydroxyphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]pyrrolidin-2-yl]anilino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70827887) is methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-hydroxyphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]pyrrolidin-2-yl]anilino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-hydroxyphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]pyrrolidin-2-yl]anilino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-hydroxyphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]pyrrolidin-2-yl]anilino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1CNc1ccc([C@H]2CC[C@H](C3C=CC(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)=CC3)N2c2ccc(O)cc2)cc1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-hydroxyphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]pyrrolidin-2-yl]anilino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is IGEVEGNGRARQFU-CRKIHYENSA-N. The full InChI is InChI=1S/C46H63N7O8/c1-28(2)40(49-45(58)60-5)43(56)51-25-7-9-35(51)27-47-32-15-11-30(12-16-32)37-23-24-38(53(37)34-19-21-36(54)22-20-34)31-13-17-33(18-14-31)48-42(55)39-10-8-26-52(39)44(57)41(29(3)4)50-46(59)61-6/h11-13,15-22,28-29,31,35,37-41,47,54H,7-10,14,23-27H2,1-6H3,(H,48,55)(H,49,58)(H,50,59)/t31?,35-,37+,38+,39-,40-,41-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-hydroxyphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]pyrrolidin-2-yl]anilino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-hydroxyphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]pyrrolidin-2-yl]anilino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 842.05 g/mol, XLogP of 5.83, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-hydroxyphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]pyrrolidin-2-yl]anilino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70827887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).