tert-butyl N-[(1S)-2-[2-[[10-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]ethylamino]-10-oxodeca-4,6-diynoyl]amino]ethylamino]-2-oxo-1-phenylethyl]carbamate

C40H52N6O8 — CID 153190765

About tert-butyl N-[(1S)-2-[2-[[10-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]ethylamino]-10-oxodeca-4,6-diynoyl]amino]ethylamino]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1S)-2-[2-[[10-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]ethylamino]-10-oxodeca-4,6-diynoyl]amino]ethylamino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 153190765) has the molecular formula C40H52N6O8 and a molecular weight of 744.89 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[2-[[10-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]ethylamino]-10-oxodeca-4,6-diynoyl]amino]ethylamino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[2-[[10-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]ethylamino]-10-oxodeca-4,6-diynoyl]amino]ethylamino]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 153190765
• Molecular Formula: C40H52N6O8
• Molecular Weight: 744.89 g/mol
• Exact Mass: 744.38
• IUPAC Name: tert-butyl N-[(1S)-2-[2-[[10-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]ethylamino]-10-oxodeca-4,6-diynoyl]amino]ethylamino]-2-oxo-1-phenylethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(C(=O)NCCNC(=O)CCC#CC#CCCC(=O)NCCNC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H52N6O8/c1-39(2,3)53-37(51)45-33(29-19-13-11-14-20-29)35(49)43-27-25-41-31(47)23-17-9-7-8-10-18-24-32(48)42-26-28-44-36(50)34(30-21-15-12-16-22-30)46-38(52)54-40(4,5)6/h11-16,19-22,33-34H,17-18,23-28H2,1-6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)(H,45,51)(H,46,52)/t33-,34?/m0/s1
• InChIKey: WHZSQFVPKNYCOE-CDRRMRQFSA-N
• XLogP: 3.55
• TPSA: 193.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.89
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[2-[[10-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]ethylamino]-10-oxodeca-4,6-diynoyl]amino]ethylamino]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[2-[[10-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]ethylamino]-10-oxodeca-4,6-diynoyl]amino]ethylamino]-2-oxo-1-phenylethyl]carbamate (CID 153190765) is tert-butyl N-[(1S)-2-[2-[[10-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]ethylamino]-10-oxodeca-4,6-diynoyl]amino]ethylamino]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[2-[[10-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]ethylamino]-10-oxodeca-4,6-diynoyl]amino]ethylamino]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[2-[[10-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]ethylamino]-10-oxodeca-4,6-diynoyl]amino]ethylamino]-2-oxo-1-phenylethyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)NCCNC(=O)CCC#CC#CCCC(=O)NCCNC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)c1ccccc1.

What is the InChIKey of tert-butyl N-[(1S)-2-[2-[[10-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]ethylamino]-10-oxodeca-4,6-diynoyl]amino]ethylamino]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is WHZSQFVPKNYCOE-CDRRMRQFSA-N. The full InChI is InChI=1S/C40H52N6O8/c1-39(2,3)53-37(51)45-33(29-19-13-11-14-20-29)35(49)43-27-25-41-31(47)23-17-9-7-8-10-18-24-32(48)42-26-28-44-36(50)34(30-21-15-12-16-22-30)46-38(52)54-40(4,5)6/h11-16,19-22,33-34H,17-18,23-28H2,1-6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)(H,45,51)(H,46,52)/t33-,34?/m0/s1.

What are the key properties of tert-butyl N-[(1S)-2-[2-[[10-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]ethylamino]-10-oxodeca-4,6-diynoyl]amino]ethylamino]-2-oxo-1-phenylethyl]carbamate?

tert-butyl N-[(1S)-2-[2-[[10-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]ethylamino]-10-oxodeca-4,6-diynoyl]amino]ethylamino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 744.89 g/mol, XLogP of 3.55, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[2-[[10-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]ethylamino]-10-oxodeca-4,6-diynoyl]amino]ethylamino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 153190765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).