(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[5-[1-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]-3-oxopentyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C59H84N14O7 — CID 158619305

About (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[5-[1-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]-3-oxopentyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[5-[1-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]-3-oxopentyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 158619305) has the molecular formula C59H84N14O7 and a molecular weight of 1101.41 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[5-[1-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]-3-oxopentyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[5-[1-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]-3-oxopentyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 158619305
• Molecular Formula: C59H84N14O7
• Molecular Weight: 1101.41 g/mol
• Exact Mass: 1100.66
• IUPAC Name: (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[5-[1-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]-3-oxopentyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](n2cc(CCC(=O)CCc3cn([C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C4)nn3)nn2)CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C59H84N14O7/c1-35(60-9)52(75)64-50(58(3,4)5)56(79)70-33-41(29-48(70)54(77)62-46-23-15-19-37-17-11-13-21-44(37)46)72-31-39(66-68-72)25-27-43(74)28-26-40-32-73(69-67-40)42-30-49(55(78)63-47-24-16-20-38-18-12-14-22-45(38)47)71(34-42)57(80)51(59(6,7)8)65-53(76)36(2)61-10/h11-14,17-18,21-22,31-32,35-36,41-42,46-51,60-61H,15-16,19-20,23-30,33-34H2,1-10H3,(H,62,77)(H,63,78)(H,64,75)(H,65,76)/t35-,36-,41-,42-,46+,47+,48-,49?,50+,51+/m0/s1
• InChIKey: ADNDLHOJMYFHPO-KOQRMUEASA-N
• XLogP: 3.95
• TPSA: 259.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.41
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[5-[1-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]-3-oxopentyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[5-[1-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]-3-oxopentyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 158619305) is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[5-[1-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]-3-oxopentyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[5-[1-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]-3-oxopentyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[5-[1-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]-3-oxopentyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](n2cc(CCC(=O)CCc3cn([C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C4)nn3)nn2)CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[5-[1-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]-3-oxopentyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is ADNDLHOJMYFHPO-KOQRMUEASA-N. The full InChI is InChI=1S/C59H84N14O7/c1-35(60-9)52(75)64-50(58(3,4)5)56(79)70-33-41(29-48(70)54(77)62-46-23-15-19-37-17-11-13-21-44(37)46)72-31-39(66-68-72)25-27-43(74)28-26-40-32-73(69-67-40)42-30-49(55(78)63-47-24-16-20-38-18-12-14-22-45(38)47)71(34-42)57(80)51(59(6,7)8)65-53(76)36(2)61-10/h11-14,17-18,21-22,31-32,35-36,41-42,46-51,60-61H,15-16,19-20,23-30,33-34H2,1-10H3,(H,62,77)(H,63,78)(H,64,75)(H,65,76)/t35-,36-,41-,42-,46+,47+,48-,49?,50+,51+/m0/s1.

What are the key properties of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[5-[1-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]-3-oxopentyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[5-[1-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]-3-oxopentyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1101.41 g/mol, XLogP of 3.95, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[5-[1-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]-3-oxopentyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158619305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).