tert-butyl (3S)-3-[[(2S)-1-hydroxy-3-methyl-2-[methyl-[1-[[(2S)-1-[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopentanecarbonyl]amino]butyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoate

C49H72N6O9 — CID 170148194

About tert-butyl (3S)-3-[[(2S)-1-hydroxy-3-methyl-2-[methyl-[1-[[(2S)-1-[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopentanecarbonyl]amino]butyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoate

tert-butyl (3S)-3-[[(2S)-1-hydroxy-3-methyl-2-[methyl-[1-[[(2S)-1-[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopentanecarbonyl]amino]butyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoate (PubChem CID 170148194) has the molecular formula C49H72N6O9 and a molecular weight of 889.15 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2S)-1-hydroxy-3-methyl-2-[methyl-[1-[[(2S)-1-[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopentanecarbonyl]amino]butyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[(2S)-1-hydroxy-3-methyl-2-[methyl-[1-[[(2S)-1-[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopentanecarbonyl]amino]butyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoate
• PubChem CID: 170148194
• Molecular Formula: C49H72N6O9
• Molecular Weight: 889.15 g/mol
• Exact Mass: 888.54
• IUPAC Name: tert-butyl (3S)-3-[[(2S)-1-hydroxy-3-methyl-2-[methyl-[1-[[(2S)-1-[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopentanecarbonyl]amino]butyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoate
• SMILES: CC(C)[C@@H](C(O)N(C)[C@@H](CC(=O)OC(C)(C)C)C(=O)N1CCCCC1)N(C)C(=O)C1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccccc2)NC(=O)OCc2ccccc2)CCCC1
• InChI: InChI=1S/C49H72N6O9/c1-34(2)41(45(60)52(6)39(32-40(56)64-48(3,4)5)44(59)54-29-17-10-18-30-54)53(7)46(61)49(27-15-16-28-49)51-42(57)38-24-19-31-55(38)43(58)37(26-25-35-20-11-8-12-21-35)50-47(62)63-33-36-22-13-9-14-23-36/h8-9,11-14,20-23,34,37-39,41,45,60H,10,15-19,24-33H2,1-7H3,(H,50,62)(H,51,57)/t37-,38-,39-,41-,45?/m0/s1
• InChIKey: RILOIUFAXMURQN-MWTBFTOQSA-N
• XLogP: 5.18
• TPSA: 178.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.15
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2S)-1-hydroxy-3-methyl-2-[methyl-[1-[[(2S)-1-[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopentanecarbonyl]amino]butyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoate?

The IUPAC name of tert-butyl (3S)-3-[[(2S)-1-hydroxy-3-methyl-2-[methyl-[1-[[(2S)-1-[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopentanecarbonyl]amino]butyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoate (CID 170148194) is tert-butyl (3S)-3-[[(2S)-1-hydroxy-3-methyl-2-[methyl-[1-[[(2S)-1-[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopentanecarbonyl]amino]butyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoate.

What is the SMILES notation for tert-butyl (3S)-3-[[(2S)-1-hydroxy-3-methyl-2-[methyl-[1-[[(2S)-1-[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopentanecarbonyl]amino]butyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoate?

The canonical SMILES for tert-butyl (3S)-3-[[(2S)-1-hydroxy-3-methyl-2-[methyl-[1-[[(2S)-1-[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopentanecarbonyl]amino]butyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoate is CC(C)[C@@H](C(O)N(C)[C@@H](CC(=O)OC(C)(C)C)C(=O)N1CCCCC1)N(C)C(=O)C1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccccc2)NC(=O)OCc2ccccc2)CCCC1.

What is the InChIKey of tert-butyl (3S)-3-[[(2S)-1-hydroxy-3-methyl-2-[methyl-[1-[[(2S)-1-[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopentanecarbonyl]amino]butyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoate?

The InChIKey is RILOIUFAXMURQN-MWTBFTOQSA-N. The full InChI is InChI=1S/C49H72N6O9/c1-34(2)41(45(60)52(6)39(32-40(56)64-48(3,4)5)44(59)54-29-17-10-18-30-54)53(7)46(61)49(27-15-16-28-49)51-42(57)38-24-19-31-55(38)43(58)37(26-25-35-20-11-8-12-21-35)50-47(62)63-33-36-22-13-9-14-23-36/h8-9,11-14,20-23,34,37-39,41,45,60H,10,15-19,24-33H2,1-7H3,(H,50,62)(H,51,57)/t37-,38-,39-,41-,45?/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[(2S)-1-hydroxy-3-methyl-2-[methyl-[1-[[(2S)-1-[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopentanecarbonyl]amino]butyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoate?

tert-butyl (3S)-3-[[(2S)-1-hydroxy-3-methyl-2-[methyl-[1-[[(2S)-1-[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopentanecarbonyl]amino]butyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoate has a molecular weight of 889.15 g/mol, XLogP of 5.18, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[(2S)-1-hydroxy-3-methyl-2-[methyl-[1-[[(2S)-1-[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopentanecarbonyl]amino]butyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoate is sourced from PubChem (CID 170148194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).