(2S)-1-[(3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[1-[2-[4-[[(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]triazol-1-yl]ethyl]triazol-4-yl]methoxy]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

C54H76N14O8 — CID 59512043

About (2S)-1-[(3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[1-[2-[4-[[(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]triazol-1-yl]ethyl]triazol-4-yl]methoxy]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

(2S)-1-[(3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[1-[2-[4-[[(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]triazol-1-yl]ethyl]triazol-4-yl]methoxy]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (PubChem CID 59512043) has the molecular formula C54H76N14O8 and a molecular weight of 1049.29 g/mol. Its IUPAC name is (2S)-1-[(3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[1-[2-[4-[[(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]triazol-1-yl]ethyl]triazol-4-yl]methoxy]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[1-[2-[4-[[(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]triazol-1-yl]ethyl]triazol-4-yl]methoxy]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
• PubChem CID: 59512043
• Molecular Formula: C54H76N14O8
• Molecular Weight: 1049.29 g/mol
• Exact Mass: 1048.60
• IUPAC Name: (2S)-1-[(3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[1-[2-[4-[[(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]triazol-1-yl]ethyl]triazol-4-yl]methoxy]butanoyl]-N-(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)NC1CCCc2ccccc21)[C@@H](C)OCc1cn(CCn2cc(CO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)N[C@@H]3CCCc4ccccc43)nn2)nn1
• InChI: InChI=1S/C54H76N14O8/c1-33(55-5)49(69)59-47(53(73)67-25-13-23-45(67)51(71)57-43-21-11-17-37-15-7-9-19-41(37)43)35(3)75-31-39-29-65(63-61-39)27-28-66-30-40(62-64-66)32-76-36(4)48(60-50(70)34(2)56-6)54(74)68-26-14-24-46(68)52(72)58-44-22-12-18-38-16-8-10-20-42(38)44/h7-10,15-16,19-20,29-30,33-36,43-48,55-56H,11-14,17-18,21-28,31-32H2,1-6H3,(H,57,71)(H,58,72)(H,59,69)(H,60,70)/t33-,34-,35+,36+,43+,44?,45-,46-,47-,48?/m0/s1
• InChIKey: CCHYGLVQAIHZCX-FKLBHSHSSA-N
• XLogP: 1.93
• TPSA: 260.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.29
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[1-[2-[4-[[(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]triazol-1-yl]ethyl]triazol-4-yl]methoxy]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[1-[2-[4-[[(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]triazol-1-yl]ethyl]triazol-4-yl]methoxy]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (CID 59512043) is (2S)-1-[(3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[1-[2-[4-[[(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]triazol-1-yl]ethyl]triazol-4-yl]methoxy]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[1-[2-[4-[[(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]triazol-1-yl]ethyl]triazol-4-yl]methoxy]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[1-[2-[4-[[(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]triazol-1-yl]ethyl]triazol-4-yl]methoxy]butanoyl]-N-(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)NC1CCCc2ccccc21)[C@@H](C)OCc1cn(CCn2cc(CO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)N[C@@H]3CCCc4ccccc43)nn2)nn1.

What is the InChIKey of (2S)-1-[(3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[1-[2-[4-[[(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]triazol-1-yl]ethyl]triazol-4-yl]methoxy]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The InChIKey is CCHYGLVQAIHZCX-FKLBHSHSSA-N. The full InChI is InChI=1S/C54H76N14O8/c1-33(55-5)49(69)59-47(53(73)67-25-13-23-45(67)51(71)57-43-21-11-17-37-15-7-9-19-41(37)43)35(3)75-31-39-29-65(63-61-39)27-28-66-30-40(62-64-66)32-76-36(4)48(60-50(70)34(2)56-6)54(74)68-26-14-24-46(68)52(72)58-44-22-12-18-38-16-8-10-20-42(38)44/h7-10,15-16,19-20,29-30,33-36,43-48,55-56H,11-14,17-18,21-28,31-32H2,1-6H3,(H,57,71)(H,58,72)(H,59,69)(H,60,70)/t33-,34-,35+,36+,43+,44?,45-,46-,47-,48?/m0/s1.

What are the key properties of (2S)-1-[(3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[1-[2-[4-[[(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]triazol-1-yl]ethyl]triazol-4-yl]methoxy]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

(2S)-1-[(3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[1-[2-[4-[[(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]triazol-1-yl]ethyl]triazol-4-yl]methoxy]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 1049.29 g/mol, XLogP of 1.93, 23 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[1-[2-[4-[[(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]triazol-1-yl]ethyl]triazol-4-yl]methoxy]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59512043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).