2,3-dihydro-1H-inden-1-yl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate

C37H56N4O5 — CID 90717804

About 2,3-dihydro-1H-inden-1-yl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate

2,3-dihydro-1H-inden-1-yl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 90717804) has the molecular formula C37H56N4O5 and a molecular weight of 636.88 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-1-yl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 2,3-dihydro-1H-inden-1-yl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
• PubChem CID: 90717804
• Molecular Formula: C37H56N4O5
• Molecular Weight: 636.88 g/mol
• Exact Mass: 636.43
• IUPAC Name: 2,3-dihydro-1H-inden-1-yl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
• SMILES: CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C)C(=O)N1CCC[C@H]1C(=O)OC1CCc2ccccc21
• InChI: InChI=1S/C37H56N4O5/c1-23(2)31(39(8)36(44)33(24(3)4)38-34(42)29-16-11-12-20-40(29)25(5)6)22-26(7)35(43)41-21-13-17-30(41)37(45)46-32-19-18-27-14-9-10-15-28(27)32/h9-10,14-15,22-25,29-33H,11-13,16-21H2,1-8H3,(H,38,42)/t29-,30+,31-,32?,33+/m1/s1
• InChIKey: QDFYVVRYAHNKRV-JNCJDNAUSA-N
• XLogP: 5.04
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.88
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-1-yl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?

The IUPAC name of 2,3-dihydro-1H-inden-1-yl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate (CID 90717804) is 2,3-dihydro-1H-inden-1-yl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for 2,3-dihydro-1H-inden-1-yl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for 2,3-dihydro-1H-inden-1-yl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate is CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C)C(=O)N1CCC[C@H]1C(=O)OC1CCc2ccccc21.

What is the InChIKey of 2,3-dihydro-1H-inden-1-yl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?

The InChIKey is QDFYVVRYAHNKRV-JNCJDNAUSA-N. The full InChI is InChI=1S/C37H56N4O5/c1-23(2)31(39(8)36(44)33(24(3)4)38-34(42)29-16-11-12-20-40(29)25(5)6)22-26(7)35(43)41-21-13-17-30(41)37(45)46-32-19-18-27-14-9-10-15-28(27)32/h9-10,14-15,22-25,29-33H,11-13,16-21H2,1-8H3,(H,38,42)/t29-,30+,31-,32?,33+/m1/s1.

What are the key properties of 2,3-dihydro-1H-inden-1-yl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?

2,3-dihydro-1H-inden-1-yl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 636.88 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1H-inden-1-yl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 90717804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).