bis[(1S,2S)-1-[[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] pentanedioate

C53H76N8O10 — CID 58384339

About bis[(1S,2S)-1-[[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] pentanedioate

bis[(1S,2S)-1-[[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] pentanedioate (PubChem CID 58384339) has the molecular formula C53H76N8O10 and a molecular weight of 985.24 g/mol. Its IUPAC name is bis[(1S,2S)-1-[[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] pentanedioate.

Molecular Properties

• Compound Name: bis[(1S,2S)-1-[[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] pentanedioate
• PubChem CID: 58384339
• Molecular Formula: C53H76N8O10
• Molecular Weight: 985.24 g/mol
• Exact Mass: 984.57
• IUPAC Name: bis[(1S,2S)-1-[[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] pentanedioate
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)N[C@H]1c2ccccc2C[C@@H]1OC(=O)CCCC(=O)O[C@H]1Cc2ccccc2[C@@H]1NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C53H76N8O10/c1-30(54-9)46(64)58-44(52(3,4)5)50(68)60-26-16-22-36(60)48(66)56-42-34-20-13-11-18-32(34)28-38(42)70-40(62)24-15-25-41(63)71-39-29-33-19-12-14-21-35(33)43(39)57-49(67)37-23-17-27-61(37)51(69)45(53(6,7)8)59-47(65)31(2)55-10/h11-14,18-21,30-31,36-39,42-45,54-55H,15-17,22-29H2,1-10H3,(H,56,66)(H,57,67)(H,58,64)(H,59,65)/t30-,31-,36?,37?,38-,39-,42-,43-,44+,45+/m0/s1
• InChIKey: CXYDHRIQPLRYOO-QGTCTSHBSA-N
• XLogP: 3.07
• TPSA: 233.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.24
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of bis[(1S,2S)-1-[[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] pentanedioate?

The IUPAC name of bis[(1S,2S)-1-[[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] pentanedioate (CID 58384339) is bis[(1S,2S)-1-[[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] pentanedioate.

What is the SMILES notation for bis[(1S,2S)-1-[[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] pentanedioate?

The canonical SMILES for bis[(1S,2S)-1-[[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] pentanedioate is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)N[C@H]1c2ccccc2C[C@@H]1OC(=O)CCCC(=O)O[C@H]1Cc2ccccc2[C@@H]1NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C.

What is the InChIKey of bis[(1S,2S)-1-[[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] pentanedioate?

The InChIKey is CXYDHRIQPLRYOO-QGTCTSHBSA-N. The full InChI is InChI=1S/C53H76N8O10/c1-30(54-9)46(64)58-44(52(3,4)5)50(68)60-26-16-22-36(60)48(66)56-42-34-20-13-11-18-32(34)28-38(42)70-40(62)24-15-25-41(63)71-39-29-33-19-12-14-21-35(33)43(39)57-49(67)37-23-17-27-61(37)51(69)45(53(6,7)8)59-47(65)31(2)55-10/h11-14,18-21,30-31,36-39,42-45,54-55H,15-17,22-29H2,1-10H3,(H,56,66)(H,57,67)(H,58,64)(H,59,65)/t30-,31-,36?,37?,38-,39-,42-,43-,44+,45+/m0/s1.

What are the key properties of bis[(1S,2S)-1-[[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] pentanedioate?

bis[(1S,2S)-1-[[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] pentanedioate has a molecular weight of 985.24 g/mol, XLogP of 3.07, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(1S,2S)-1-[[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] pentanedioate is sourced from PubChem (CID 58384339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).