(2S)-N-[(2S)-3-[1-[(Z)-4-[4-[(2S)-2-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]triazol-1-yl]but-2-enyl]triazol-4-yl]-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide

C54H78N14O6 — CID 59512106

About (2S)-N-[(2S)-3-[1-[(Z)-4-[4-[(2S)-2-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]triazol-1-yl]but-2-enyl]triazol-4-yl]-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide

(2S)-N-[(2S)-3-[1-[(Z)-4-[4-[(2S)-2-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]triazol-1-yl]but-2-enyl]triazol-4-yl]-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide (PubChem CID 59512106) has the molecular formula C54H78N14O6 and a molecular weight of 1019.31 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-[1-[(Z)-4-[4-[(2S)-2-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]triazol-1-yl]but-2-enyl]triazol-4-yl]-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-3-[1-[(Z)-4-[4-[(2S)-2-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]triazol-1-yl]but-2-enyl]triazol-4-yl]-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide
• PubChem CID: 59512106
• Molecular Formula: C54H78N14O6
• Molecular Weight: 1019.31 g/mol
• Exact Mass: 1018.62
• IUPAC Name: (2S)-N-[(2S)-3-[1-[(Z)-4-[4-[(2S)-2-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]triazol-1-yl]but-2-enyl]triazol-4-yl]-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide
• SMILES: CN[C@@H](C)C(=O)NC(C(=O)N[C@@H](Cc1cn(C/C=C\Cn2cc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]3CCCc4ccccc43)nn2)nn1)C(=O)NC1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C54H78N14O6/c1-33(55-9)47(69)61-45(53(3,4)5)51(73)59-43(49(71)57-41-25-17-21-35-19-11-13-23-39(35)41)29-37-31-67(65-63-37)27-15-16-28-68-32-38(64-66-68)30-44(50(72)58-42-26-18-22-36-20-12-14-24-40(36)42)60-52(74)46(54(6,7)8)62-48(70)34(2)56-10/h11-16,19-20,23-24,31-34,41-46,55-56H,17-18,21-22,25-30H2,1-10H3,(H,57,71)(H,58,72)(H,59,73)(H,60,74)(H,61,69)(H,62,70)/b16-15-/t33-,34-,41+,42?,43-,44-,45+,46?/m0/s1
• InChIKey: IJJJVIWBQNIMCE-HQAWCIPNSA-N
• XLogP: 2.85
• TPSA: 260.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.31
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-[1-[(Z)-4-[4-[(2S)-2-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]triazol-1-yl]but-2-enyl]triazol-4-yl]-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2S)-3-[1-[(Z)-4-[4-[(2S)-2-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]triazol-1-yl]but-2-enyl]triazol-4-yl]-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide (CID 59512106) is (2S)-N-[(2S)-3-[1-[(Z)-4-[4-[(2S)-2-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]triazol-1-yl]but-2-enyl]triazol-4-yl]-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(2S)-3-[1-[(Z)-4-[4-[(2S)-2-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]triazol-1-yl]but-2-enyl]triazol-4-yl]-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(2S)-3-[1-[(Z)-4-[4-[(2S)-2-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]triazol-1-yl]but-2-enyl]triazol-4-yl]-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide is CN[C@@H](C)C(=O)NC(C(=O)N[C@@H](Cc1cn(C/C=C\Cn2cc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]3CCCc4ccccc43)nn2)nn1)C(=O)NC1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of (2S)-N-[(2S)-3-[1-[(Z)-4-[4-[(2S)-2-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]triazol-1-yl]but-2-enyl]triazol-4-yl]-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide?

The InChIKey is IJJJVIWBQNIMCE-HQAWCIPNSA-N. The full InChI is InChI=1S/C54H78N14O6/c1-33(55-9)47(69)61-45(53(3,4)5)51(73)59-43(49(71)57-41-25-17-21-35-19-11-13-23-39(35)41)29-37-31-67(65-63-37)27-15-16-28-68-32-38(64-66-68)30-44(50(72)58-42-26-18-22-36-20-12-14-24-40(36)42)60-52(74)46(54(6,7)8)62-48(70)34(2)56-10/h11-16,19-20,23-24,31-34,41-46,55-56H,17-18,21-22,25-30H2,1-10H3,(H,57,71)(H,58,72)(H,59,73)(H,60,74)(H,61,69)(H,62,70)/b16-15-/t33-,34-,41+,42?,43-,44-,45+,46?/m0/s1.

What are the key properties of (2S)-N-[(2S)-3-[1-[(Z)-4-[4-[(2S)-2-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]triazol-1-yl]but-2-enyl]triazol-4-yl]-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide?

(2S)-N-[(2S)-3-[1-[(Z)-4-[4-[(2S)-2-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]triazol-1-yl]but-2-enyl]triazol-4-yl]-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide has a molecular weight of 1019.31 g/mol, XLogP of 2.85, 22 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-3-[1-[(Z)-4-[4-[(2S)-2-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]triazol-1-yl]but-2-enyl]triazol-4-yl]-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide is sourced from PubChem (CID 59512106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).