[4-[(2R)-3-[[(2S)-1-[[2-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] tert-butyl carbonate

C37H57N7O11 — CID 97045545

About [4-[(2R)-3-[[(2S)-1-[[2-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] tert-butyl carbonate

[4-[(2R)-3-[[(2S)-1-[[2-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] tert-butyl carbonate (PubChem CID 97045545) has the molecular formula C37H57N7O11 and a molecular weight of 775.90 g/mol. Its IUPAC name is [4-[(2R)-3-[[(2S)-1-[[2-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] tert-butyl carbonate.

Molecular Properties

• Compound Name: [4-[(2R)-3-[[(2S)-1-[[2-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] tert-butyl carbonate
• PubChem CID: 97045545
• Molecular Formula: C37H57N7O11
• Molecular Weight: 775.90 g/mol
• Exact Mass: 775.41
• IUPAC Name: [4-[(2R)-3-[[(2S)-1-[[2-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] tert-butyl carbonate
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(N)=O
• InChI: InChI=1S/C37H57N7O11/c1-21(2)17-25(31(48)39-19-28(38)45)42-33(50)27-11-10-16-44(27)29(46)20-40-30(47)22(3)41-32(49)26(43-34(51)54-36(4,5)6)18-23-12-14-24(15-13-23)53-35(52)55-37(7,8)9/h12-15,21-22,25-27H,10-11,16-20H2,1-9H3,(H2,38,45)(H,39,48)(H,40,47)(H,41,49)(H,42,50)(H,43,51)/t22-,25+,26+,27-/m0/s1
• InChIKey: LYDCRXQQBDNGOO-FDBFMKMFSA-N
• XLogP: 1.18
• TPSA: 253.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.90
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-3-[[(2S)-1-[[2-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] tert-butyl carbonate?

The IUPAC name of [4-[(2R)-3-[[(2S)-1-[[2-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] tert-butyl carbonate (CID 97045545) is [4-[(2R)-3-[[(2S)-1-[[2-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] tert-butyl carbonate.

What is the SMILES notation for [4-[(2R)-3-[[(2S)-1-[[2-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] tert-butyl carbonate?

The canonical SMILES for [4-[(2R)-3-[[(2S)-1-[[2-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] tert-butyl carbonate is CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(N)=O.

What is the InChIKey of [4-[(2R)-3-[[(2S)-1-[[2-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] tert-butyl carbonate?

The InChIKey is LYDCRXQQBDNGOO-FDBFMKMFSA-N. The full InChI is InChI=1S/C37H57N7O11/c1-21(2)17-25(31(48)39-19-28(38)45)42-33(50)27-11-10-16-44(27)29(46)20-40-30(47)22(3)41-32(49)26(43-34(51)54-36(4,5)6)18-23-12-14-24(15-13-23)53-35(52)55-37(7,8)9/h12-15,21-22,25-27H,10-11,16-20H2,1-9H3,(H2,38,45)(H,39,48)(H,40,47)(H,41,49)(H,42,50)(H,43,51)/t22-,25+,26+,27-/m0/s1.

What are the key properties of [4-[(2R)-3-[[(2S)-1-[[2-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] tert-butyl carbonate?

[4-[(2R)-3-[[(2S)-1-[[2-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] tert-butyl carbonate has a molecular weight of 775.90 g/mol, XLogP of 1.18, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R)-3-[[(2S)-1-[[2-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] tert-butyl carbonate is sourced from PubChem (CID 97045545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).