(1S,3S,4S,7S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide

C43H67N7O6S — CID 166671276

About (1S,3S,4S,7S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1S,3S,4S,7S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 166671276) has the molecular formula C43H67N7O6S and a molecular weight of 810.12 g/mol. Its IUPAC name is (1S,3S,4S,7S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (1S,3S,4S,7S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 166671276
• Molecular Formula: C43H67N7O6S
• Molecular Weight: 810.12 g/mol
• Exact Mass: 809.49
• IUPAC Name: (1S,3S,4S,7S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccc(N)cc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H]1N[C@H]2CC[C@H]1[C@@H]2C)C(C)C
• InChI: InChI=1S/C43H67N7O6S/c1-10-25(4)38(49(7)43(54)36(24(2)3)48-41(53)37-30-17-18-31(46-37)26(30)5)34(55-8)23-35(51)50-20-11-12-33(50)39(56-9)27(6)40(52)47-32(42-45-19-21-57-42)22-28-13-15-29(44)16-14-28/h13-16,19,21,24-27,30-34,36-39,46H,10-12,17-18,20,22-23,44H2,1-9H3,(H,47,52)(H,48,53)/t25-,26-,27+,30-,31-,32-,33-,34+,36-,37-,38-,39+/m0/s1
• InChIKey: LJVRNYLWLQUZEW-QRFLNFQNSA-N
• XLogP: 4.57
• TPSA: 168.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	810.12
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,7S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of (1S,3S,4S,7S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 166671276) is (1S,3S,4S,7S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for (1S,3S,4S,7S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for (1S,3S,4S,7S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccc(N)cc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H]1N[C@H]2CC[C@H]1[C@@H]2C)C(C)C.

What is the InChIKey of (1S,3S,4S,7S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is LJVRNYLWLQUZEW-QRFLNFQNSA-N. The full InChI is InChI=1S/C43H67N7O6S/c1-10-25(4)38(49(7)43(54)36(24(2)3)48-41(53)37-30-17-18-31(46-37)26(30)5)34(55-8)23-35(51)50-20-11-12-33(50)39(56-9)27(6)40(52)47-32(42-45-19-21-57-42)22-28-13-15-29(44)16-14-28/h13-16,19,21,24-27,30-34,36-39,46H,10-12,17-18,20,22-23,44H2,1-9H3,(H,47,52)(H,48,53)/t25-,26-,27+,30-,31-,32-,33-,34+,36-,37-,38-,39+/m0/s1.

What are the key properties of (1S,3S,4S,7S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?

(1S,3S,4S,7S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 810.12 g/mol, XLogP of 4.57, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,4S,7S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 166671276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).