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

C63H78Cl2N10O7 — CID 159677938

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

(2S,4S)-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-4-(1-phenylethylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 159677938) has the molecular formula C63H78Cl2N10O7 and a molecular weight of 1158.29 g/mol. Its IUPAC name is (2S,4S)-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-4-(1-phenylethylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-4-(1-phenylethylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
• PubChem CID: 159677938
• Molecular Formula: C63H78Cl2N10O7
• Molecular Weight: 1158.29 g/mol
• Exact Mass: 1156.54
• IUPAC Name: (2S,4S)-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-4-(1-phenylethylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@@H](CC#CC#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](NC(C)c2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(=O)N1C[C@@H](NC(=O)c2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.Cl.Cl
• InChI: InChI=1S/C63H76N10O7.2ClH/c1-40(43-22-10-8-11-23-43)66-47-36-55(60(77)68-51-34-20-28-44-24-16-18-30-49(44)51)72(38-47)62(79)53(70-57(74)41(2)64-4)32-14-6-7-15-33-54(71-58(75)42(3)65-5)63(80)73-39-48(67-59(76)46-26-12-9-13-27-46)37-56(73)61(78)69-52-35-21-29-45-25-17-19-31-50(45)52;;/h8-13,16-19,22-27,30-31,40-42,47-48,51-56,64-66H,20-21,28-29,32-39H2,1-5H3,(H,67,76)(H,68,77)(H,69,78)(H,70,74)(H,71,75);2*1H/t40?,41-,42-,47-,48-,51+,52+,53-,54-,55-,56-;;/m0../s1
• InChIKey: SFGDEHHNZWYFNJ-RGOKRCOQSA-N
• XLogP: 4.91
• TPSA: 222.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1158.29
LogP ≤ 5	4.91
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)-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-4-(1-phenylethylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride?

The IUPAC name of (2S,4S)-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-4-(1-phenylethylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride (CID 159677938) is (2S,4S)-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-4-(1-phenylethylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride.

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

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

The InChIKey is SFGDEHHNZWYFNJ-RGOKRCOQSA-N. The full InChI is InChI=1S/C63H76N10O7.2ClH/c1-40(43-22-10-8-11-23-43)66-47-36-55(60(77)68-51-34-20-28-44-24-16-18-30-49(44)51)72(38-47)62(79)53(70-57(74)41(2)64-4)32-14-6-7-15-33-54(71-58(75)42(3)65-5)63(80)73-39-48(67-59(76)46-26-12-9-13-27-46)37-56(73)61(78)69-52-35-21-29-45-25-17-19-31-50(45)52;;/h8-13,16-19,22-27,30-31,40-42,47-48,51-56,64-66H,20-21,28-29,32-39H2,1-5H3,(H,67,76)(H,68,77)(H,69,78)(H,70,74)(H,71,75);2*1H/t40?,41-,42-,47-,48-,51+,52+,53-,54-,55-,56-;;/m0../s1.

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

(2S,4S)-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-4-(1-phenylethylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 1158.29 g/mol, XLogP of 4.91, 19 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-4-(1-phenylethylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 159677938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).