(2S)-1-[(3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]pentanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C55H76N14O7 — CID 59512064

About (2S)-1-[(3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]pentanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S)-1-[(3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]pentanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 59512064) has the molecular formula C55H76N14O7 and a molecular weight of 1045.30 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]pentanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]pentanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 59512064
• Molecular Formula: C55H76N14O7
• Molecular Weight: 1045.30 g/mol
• Exact Mass: 1044.60
• IUPAC Name: (2S)-1-[(3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]pentanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)[C@@H](C)CCc1nnn2c1-c1c(CO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)N[C@@H]3CCCc4ccccc43)nnn1CC2
• InChI: InChI=1S/C55H76N14O7/c1-32(46(60-50(70)33(2)56-5)54(74)66-27-13-23-44(66)52(72)58-40-21-11-17-36-15-7-9-19-38(36)40)25-26-42-48-49-43(63-65-69(49)30-29-68(48)64-62-42)31-76-35(4)47(61-51(71)34(3)57-6)55(75)67-28-14-24-45(67)53(73)59-41-22-12-18-37-16-8-10-20-39(37)41/h7-10,15-16,19-20,32-35,40-41,44-47,56-57H,11-14,17-18,21-31H2,1-6H3,(H,58,72)(H,59,73)(H,60,70)(H,61,71)/t32-,33-,34-,35+,40+,41+,44-,45-,46?,47-/m0/s1
• InChIKey: YIVVKBZVLXKHPT-CWYFZEGASA-N
• XLogP: 2.58
• TPSA: 251.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.30
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]pentanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]pentanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 59512064) is (2S)-1-[(3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]pentanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]pentanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]pentanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)[C@@H](C)CCc1nnn2c1-c1c(CO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)N[C@@H]3CCCc4ccccc43)nnn1CC2.

What is the InChIKey of (2S)-1-[(3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]pentanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is YIVVKBZVLXKHPT-CWYFZEGASA-N. The full InChI is InChI=1S/C55H76N14O7/c1-32(46(60-50(70)33(2)56-5)54(74)66-27-13-23-44(66)52(72)58-40-21-11-17-36-15-7-9-19-38(36)40)25-26-42-48-49-43(63-65-69(49)30-29-68(48)64-62-42)31-76-35(4)47(61-51(71)34(3)57-6)55(75)67-28-14-24-45(67)53(73)59-41-22-12-18-37-16-8-10-20-39(37)41/h7-10,15-16,19-20,32-35,40-41,44-47,56-57H,11-14,17-18,21-31H2,1-6H3,(H,58,72)(H,59,73)(H,60,70)(H,61,71)/t32-,33-,34-,35+,40+,41+,44-,45-,46?,47-/m0/s1.

What are the key properties of (2S)-1-[(3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]pentanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]pentanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1045.30 g/mol, XLogP of 2.58, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]pentanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59512064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).