(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[3-[[2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide

C62H88N10O10 — CID 176997694

About (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[3-[[2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[3-[[2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide (PubChem CID 176997694) has the molecular formula C62H88N10O10 and a molecular weight of 1133.45 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[3-[[2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[3-[[2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 176997694
• Molecular Formula: C62H88N10O10
• Molecular Weight: 1133.45 g/mol
• Exact Mass: 1132.67
• IUPAC Name: (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[3-[[2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCCCNc1c(NCCCO[C@@H]2Cc3ccccc3[C@@H]2NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)c(=O)c1=O)C1CCCCC1
• InChI: InChI=1S/C62H88N10O10/c1-37(63-3)57(75)67-49(39-19-7-5-8-20-39)61(79)71-31-15-27-45(71)59(77)69-51-43-25-13-11-23-41(43)35-47(51)81-33-17-29-65-53-54(56(74)55(53)73)66-30-18-34-82-48-36-42-24-12-14-26-44(42)52(48)70-60(78)46-28-16-32-72(46)62(80)50(40-21-9-6-10-22-40)68-58(76)38(2)64-4/h11-14,23-26,37-40,45-52,63-66H,5-10,15-22,27-36H2,1-4H3,(H,67,75)(H,68,76)(H,69,77)(H,70,78)/t37-,38-,45-,46-,47+,48+,49-,50-,51-,52-/m0/s1
• InChIKey: UGYFUIBGGFCWIX-ZVMUOSSASA-N
• XLogP: 3.81
• TPSA: 257.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.45
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[3-[[2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[3-[[2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide (CID 176997694) is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[3-[[2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[3-[[2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[3-[[2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCCCNc1c(NCCCO[C@@H]2Cc3ccccc3[C@@H]2NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)c(=O)c1=O)C1CCCCC1.

What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[3-[[2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is UGYFUIBGGFCWIX-ZVMUOSSASA-N. The full InChI is InChI=1S/C62H88N10O10/c1-37(63-3)57(75)67-49(39-19-7-5-8-20-39)61(79)71-31-15-27-45(71)59(77)69-51-43-25-13-11-23-41(43)35-47(51)81-33-17-29-65-53-54(56(74)55(53)73)66-30-18-34-82-48-36-42-24-12-14-26-44(42)52(48)70-60(78)46-28-16-32-72(46)62(80)50(40-21-9-6-10-22-40)68-58(76)38(2)64-4/h11-14,23-26,37-40,45-52,63-66H,5-10,15-22,27-36H2,1-4H3,(H,67,75)(H,68,76)(H,69,77)(H,70,78)/t37-,38-,45-,46-,47+,48+,49-,50-,51-,52-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[3-[[2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[3-[[2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1133.45 g/mol, XLogP of 3.81, 26 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[3-[[2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176997694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).