1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide

C56H70N10O8 — CID 88912861

About 1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide

1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide (PubChem CID 88912861) has the molecular formula C56H70N10O8 and a molecular weight of 1011.24 g/mol. Its IUPAC name is 1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
• PubChem CID: 88912861
• Molecular Formula: C56H70N10O8
• Molecular Weight: 1011.24 g/mol
• Exact Mass: 1010.54
• IUPAC Name: 1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
• SMILES: C#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@H](CC=C)NC(=O)[C@H](C)NC)C3)c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C56H70N10O8/c1-7-16-45(63-49(67)33(3)57-5)55(73)65-31-39(29-47(65)53(71)61-43-26-14-20-35-18-9-11-24-41(35)43)59-51(69)37-22-13-23-38(28-37)52(70)60-40-30-48(54(72)62-44-27-15-21-36-19-10-12-25-42(36)44)66(32-40)56(74)46(17-8-2)64-50(68)34(4)58-6/h1,8-13,18-19,22-25,28,33-34,39-40,43-48,57-58H,2,14-17,20-21,26-27,29-32H2,3-6H3,(H,59,69)(H,60,70)(H,61,71)(H,62,72)(H,63,67)(H,64,68)/t33-,34-,39-,40-,43+,44+,45-,46-,47-,48-/m0/s1
• InChIKey: HUSLVJYNCSKRGY-RFVDWXKRSA-N
• XLogP: 2.26
• TPSA: 239.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.24
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide (CID 88912861) is 1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide is C#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@H](CC=C)NC(=O)[C@H](C)NC)C3)c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.

What is the InChIKey of 1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide?

The InChIKey is HUSLVJYNCSKRGY-RFVDWXKRSA-N. The full InChI is InChI=1S/C56H70N10O8/c1-7-16-45(63-49(67)33(3)57-5)55(73)65-31-39(29-47(65)53(71)61-43-26-14-20-35-18-9-11-24-41(35)43)59-51(69)37-22-13-23-38(28-37)52(70)60-40-30-48(54(72)62-44-27-15-21-36-19-10-12-25-42(36)44)66(32-40)56(74)46(17-8-2)64-50(68)34(4)58-6/h1,8-13,18-19,22-25,28,33-34,39-40,43-48,57-58H,2,14-17,20-21,26-27,29-32H2,3-6H3,(H,59,69)(H,60,70)(H,61,71)(H,62,72)(H,63,67)(H,64,68)/t33-,34-,39-,40-,43+,44+,45-,46-,47-,48-/m0/s1.

What are the key properties of 1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide?

1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide has a molecular weight of 1011.24 g/mol, XLogP of 2.26, 19 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 88912861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).