tert-butyl (2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C99H120N14O17 — CID 160859826

About tert-butyl (2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

tert-butyl (2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 160859826) has the molecular formula C99H120N14O17 and a molecular weight of 1778.13 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 160859826
• Molecular Formula: C99H120N14O17
• Molecular Weight: 1778.13 g/mol
• Exact Mass: 1776.90
• IUPAC Name: tert-butyl (2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)C5)cc4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)OC(C)(C)C)C5)cc4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C1CCOCC1
• InChI: InChI=1S/C47H55N7O7.C43H50N6O5.C9H15NO5/c1-26(2)39(51-46(57)59-3)45(56)54-34-14-11-32(23-34)42(54)43-49-36-16-13-31-22-30(12-15-35(31)41(36)50-43)27-7-9-28(10-8-27)33-24-37(48-25-33)38-6-5-19-53(38)44(55)40(52-47(58)60-4)29-17-20-61-21-18-29;1-24(2)36(47-41(51)53-6)40(50)49-31-16-13-29(21-31)38(49)39-45-33-18-15-28-20-27(14-17-32(28)37(33)46-39)25-9-11-26(12-10-25)30-22-34(44-23-30)35-8-7-19-48(35)42(52)54-43(3,4)5;1-14-9(13)10-7(8(11)12)6-2-4-15-5-3-6/h7-10,12-13,15-16,22,25-26,29,32,34,38-40,42H,5-6,11,14,17-21,23-24H2,1-4H3,(H,49,50)(H,51,57)(H,52,58);9-12,14-15,17-18,20,23-24,29,31,35-36,38H,7-8,13,16,19,21-22H2,1-6H3,(H,45,46)(H,47,51);6-7H,2-5H2,1H3,(H,10,13)(H,11,12)/t32-,34+,38-,39?,40-,42-;29-,31+,35-,36-,38-;7-/m000/s1
• InChIKey: SKILFNCOVGNNRG-XZAWQFNYSA-N
• XLogP: 15.77
• TPSA: 381.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1778.13
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl (2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 160859826) is tert-butyl (2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl (2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl (2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)C5)cc4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)OC(C)(C)C)C5)cc4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C1CCOCC1.

What is the InChIKey of tert-butyl (2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is SKILFNCOVGNNRG-XZAWQFNYSA-N. The full InChI is InChI=1S/C47H55N7O7.C43H50N6O5.C9H15NO5/c1-26(2)39(51-46(57)59-3)45(56)54-34-14-11-32(23-34)42(54)43-49-36-16-13-31-22-30(12-15-35(31)41(36)50-43)27-7-9-28(10-8-27)33-24-37(48-25-33)38-6-5-19-53(38)44(55)40(52-47(58)60-4)29-17-20-61-21-18-29;1-24(2)36(47-41(51)53-6)40(50)49-31-16-13-29(21-31)38(49)39-45-33-18-15-28-20-27(14-17-32(28)37(33)46-39)25-9-11-26(12-10-25)30-22-34(44-23-30)35-8-7-19-48(35)42(52)54-43(3,4)5;1-14-9(13)10-7(8(11)12)6-2-4-15-5-3-6/h7-10,12-13,15-16,22,25-26,29,32,34,38-40,42H,5-6,11,14,17-21,23-24H2,1-4H3,(H,49,50)(H,51,57)(H,52,58);9-12,14-15,17-18,20,23-24,29,31,35-36,38H,7-8,13,16,19,21-22H2,1-6H3,(H,45,46)(H,47,51);6-7H,2-5H2,1H3,(H,10,13)(H,11,12)/t32-,34+,38-,39?,40-,42-;29-,31+,35-,36-,38-;7-/m000/s1.

What are the key properties of tert-butyl (2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

tert-butyl (2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 1778.13 g/mol, XLogP of 15.77, 20 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetic acid;methyl N-[(1S)-2-[(2S)-2-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 160859826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).