(2S,4S)-4-benzamido-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)butanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride

C63H76Cl2N10O8 — CID 53233370

About (2S,4S)-4-benzamido-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)butanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride

(2S,4S)-4-benzamido-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)butanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 53233370) has the molecular formula C63H76Cl2N10O8 and a molecular weight of 1172.27 g/mol. Its IUPAC name is (2S,4S)-4-benzamido-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)butanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (2S,4S)-4-benzamido-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)butanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride
• PubChem CID: 53233370
• Molecular Formula: C63H76Cl2N10O8
• Molecular Weight: 1172.27 g/mol
• Exact Mass: 1170.52
• IUPAC Name: (2S,4S)-4-benzamido-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)butanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride
• SMILES: CC[C@H](NC)C(=O)N[C@@H](CC#CC#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](NC(=O)c2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(=O)N1C[C@@H](NC(=O)c2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.Cl.Cl
• InChI: InChI=1S/C63H74N10O8.2ClH/c1-5-49(65-4)59(77)71-53(63(81)73-39-46(67-58(76)44-26-12-9-13-27-44)37-55(73)61(79)69-51-35-21-29-42-23-17-19-31-48(42)51)33-15-7-6-14-32-52(70-56(74)40(2)64-3)62(80)72-38-45(66-57(75)43-24-10-8-11-25-43)36-54(72)60(78)68-50-34-20-28-41-22-16-18-30-47(41)50;;/h8-13,16-19,22-27,30-31,40,45-46,49-55,64-65H,5,20-21,28-29,32-39H2,1-4H3,(H,66,75)(H,67,76)(H,68,78)(H,69,79)(H,70,74)(H,71,77);2*1H/t40-,45-,46-,49-,50?,51+,52-,53-,54-,55-;;/m0../s1
• InChIKey: HYVMYEPQSNUPTK-TUXOXGNWSA-N
• XLogP: 4.38
• TPSA: 239.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1172.27
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-benzamido-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)butanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride?

The IUPAC name of (2S,4S)-4-benzamido-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)butanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride (CID 53233370) is (2S,4S)-4-benzamido-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)butanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride.

What is the SMILES notation for (2S,4S)-4-benzamido-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)butanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride?

The canonical SMILES for (2S,4S)-4-benzamido-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)butanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride is CC[C@H](NC)C(=O)N[C@@H](CC#CC#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](NC(=O)c2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(=O)N1C[C@@H](NC(=O)c2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.Cl.Cl.

What is the InChIKey of (2S,4S)-4-benzamido-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)butanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride?

The InChIKey is HYVMYEPQSNUPTK-TUXOXGNWSA-N. The full InChI is InChI=1S/C63H74N10O8.2ClH/c1-5-49(65-4)59(77)71-53(63(81)73-39-46(67-58(76)44-26-12-9-13-27-44)37-55(73)61(79)69-51-35-21-29-42-23-17-19-31-48(42)51)33-15-7-6-14-32-52(70-56(74)40(2)64-3)62(80)72-38-45(66-57(75)43-24-10-8-11-25-43)36-54(72)60(78)68-50-34-20-28-41-22-16-18-30-47(41)50;;/h8-13,16-19,22-27,30-31,40,45-46,49-55,64-65H,5,20-21,28-29,32-39H2,1-4H3,(H,66,75)(H,67,76)(H,68,78)(H,69,79)(H,70,74)(H,71,77);2*1H/t40-,45-,46-,49-,50?,51+,52-,53-,54-,55-;;/m0../s1.

What are the key properties of (2S,4S)-4-benzamido-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)butanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride?

(2S,4S)-4-benzamido-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)butanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 1172.27 g/mol, XLogP of 4.38, 19 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-benzamido-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)butanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 53233370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).