3-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]hexyl]-1-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]hexyl]benzene-1,3-dicarboxamide;dihydrochloride

C70H90Cl2N10O10 — CID 53232480

About 3-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]hexyl]-1-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]hexyl]benzene-1,3-dicarboxamide;dihydrochloride

3-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]hexyl]-1-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]hexyl]benzene-1,3-dicarboxamide;dihydrochloride (PubChem CID 53232480) has the molecular formula C70H90Cl2N10O10 and a molecular weight of 1302.46 g/mol. Its IUPAC name is 3-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]hexyl]-1-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]hexyl]benzene-1,3-dicarboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 3-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]hexyl]-1-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]hexyl]benzene-1,3-dicarboxamide;dihydrochloride
• PubChem CID: 53232480
• Molecular Formula: C70H90Cl2N10O10
• Molecular Weight: 1302.46 g/mol
• Exact Mass: 1300.62
• IUPAC Name: 3-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]hexyl]-1-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]hexyl]benzene-1,3-dicarboxamide;dihydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)c1cccc(C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N2C[C@@H](Oc3ccccc3)C[C@H]2C(=O)N[C@@H]2CCCc3ccccc32)c1)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21.Cl.Cl
• InChI: InChI=1S/C70H88N10O10.2ClH/c1-45(71-3)63(81)77-59(69(87)79-43-53(89-51-28-7-5-8-29-51)41-61(79)67(85)75-57-36-20-24-47-22-11-13-32-55(47)57)34-15-17-38-73-65(83)49-26-19-27-50(40-49)66(84)74-39-18-16-35-60(78-64(82)46(2)72-4)70(88)80-44-54(90-52-30-9-6-10-31-52)42-62(80)68(86)76-58-37-21-25-48-23-12-14-33-56(48)58;;/h5-14,19,22-23,26-33,40,45-46,53-54,57-62,71-72H,15-18,20-21,24-25,34-39,41-44H2,1-4H3,(H,73,83)(H,74,84)(H,75,85)(H,76,86)(H,77,81)(H,78,82);2*1H/t45-,46-,53-,54-,57+,58?,59-,60-,61-,62-;;/m0../s1
• InChIKey: RFLNUQHENSDZED-ACWYQYDGSA-N
• XLogP: 7.00
• TPSA: 257.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1302.46
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]hexyl]-1-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]hexyl]benzene-1,3-dicarboxamide;dihydrochloride?

The IUPAC name of 3-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]hexyl]-1-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]hexyl]benzene-1,3-dicarboxamide;dihydrochloride (CID 53232480) is 3-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]hexyl]-1-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]hexyl]benzene-1,3-dicarboxamide;dihydrochloride.

What is the SMILES notation for 3-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]hexyl]-1-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]hexyl]benzene-1,3-dicarboxamide;dihydrochloride?

The canonical SMILES for 3-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]hexyl]-1-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]hexyl]benzene-1,3-dicarboxamide;dihydrochloride is CN[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)c1cccc(C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N2C[C@@H](Oc3ccccc3)C[C@H]2C(=O)N[C@@H]2CCCc3ccccc32)c1)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21.Cl.Cl.

What is the InChIKey of 3-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]hexyl]-1-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]hexyl]benzene-1,3-dicarboxamide;dihydrochloride?

The InChIKey is RFLNUQHENSDZED-ACWYQYDGSA-N. The full InChI is InChI=1S/C70H88N10O10.2ClH/c1-45(71-3)63(81)77-59(69(87)79-43-53(89-51-28-7-5-8-29-51)41-61(79)67(85)75-57-36-20-24-47-22-11-13-32-55(47)57)34-15-17-38-73-65(83)49-26-19-27-50(40-49)66(84)74-39-18-16-35-60(78-64(82)46(2)72-4)70(88)80-44-54(90-52-30-9-6-10-31-52)42-62(80)68(86)76-58-37-21-25-48-23-12-14-33-56(48)58;;/h5-14,19,22-23,26-33,40,45-46,53-54,57-62,71-72H,15-18,20-21,24-25,34-39,41-44H2,1-4H3,(H,73,83)(H,74,84)(H,75,85)(H,76,86)(H,77,81)(H,78,82);2*1H/t45-,46-,53-,54-,57+,58?,59-,60-,61-,62-;;/m0../s1.

What are the key properties of 3-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]hexyl]-1-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]hexyl]benzene-1,3-dicarboxamide;dihydrochloride?

3-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]hexyl]-1-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]hexyl]benzene-1,3-dicarboxamide;dihydrochloride has a molecular weight of 1302.46 g/mol, XLogP of 7.00, 28 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]hexyl]-1-N-[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(2S,4S)-4-phenoxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]hexyl]benzene-1,3-dicarboxamide;dihydrochloride is sourced from PubChem (CID 53232480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).