tert-butyl N-[2-[[3-[[(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]ethyl]carbamate

C31H53N5O8 — CID 58262818

About tert-butyl N-[2-[[3-[[(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[3-[[(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]ethyl]carbamate (PubChem CID 58262818) has the molecular formula C31H53N5O8 and a molecular weight of 623.79 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[[(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-[[(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]ethyl]carbamate
• PubChem CID: 58262818
• Molecular Formula: C31H53N5O8
• Molecular Weight: 623.79 g/mol
• Exact Mass: 623.39
• IUPAC Name: tert-butyl N-[2-[[3-[[(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]ethyl]carbamate
• SMILES: CCCC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H53N5O8/c1-8-13-21(24(37)26(39)32-17-18-33-28(41)43-30(2,3)4)34-25(38)22-16-12-19-36(22)27(40)23(20-14-10-9-11-15-20)35-29(42)44-31(5,6)7/h20-23H,8-19H2,1-7H3,(H,32,39)(H,33,41)(H,34,38)(H,35,42)/t21?,22-,23?/m0/s1
• InChIKey: RGWXZUFGRXLNRJ-KOENEWCDSA-N
• XLogP: 2.95
• TPSA: 172.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.79
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 tert-butyl N-[2-[[3-[[(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[3-[[(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]ethyl]carbamate (CID 58262818) is tert-butyl N-[2-[[3-[[(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[3-[[(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[3-[[(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]ethyl]carbamate is CCCC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[3-[[(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]ethyl]carbamate?

The InChIKey is RGWXZUFGRXLNRJ-KOENEWCDSA-N. The full InChI is InChI=1S/C31H53N5O8/c1-8-13-21(24(37)26(39)32-17-18-33-28(41)43-30(2,3)4)34-25(38)22-16-12-19-36(22)27(40)23(20-14-10-9-11-15-20)35-29(42)44-31(5,6)7/h20-23H,8-19H2,1-7H3,(H,32,39)(H,33,41)(H,34,38)(H,35,42)/t21?,22-,23?/m0/s1.

What are the key properties of tert-butyl N-[2-[[3-[[(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]ethyl]carbamate?

tert-butyl N-[2-[[3-[[(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]ethyl]carbamate has a molecular weight of 623.79 g/mol, XLogP of 2.95, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-[[(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]ethyl]carbamate is sourced from PubChem (CID 58262818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).