tert-butyl N-[(2R)-5-amino-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-1-oxopentan-2-yl]carbamate

C45H65N11O8 — CID 171639549

About tert-butyl N-[(2R)-5-amino-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2R)-5-amino-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-1-oxopentan-2-yl]carbamate (PubChem CID 171639549) has the molecular formula C45H65N11O8 and a molecular weight of 888.08 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-amino-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-5-amino-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 171639549
• Molecular Formula: C45H65N11O8
• Molecular Weight: 888.08 g/mol
• Exact Mass: 887.50
• IUPAC Name: tert-butyl N-[(2R)-5-amino-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-1-oxopentan-2-yl]carbamate
• SMILES: CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(c1ccccc1)c1ccc(NCCNC(=O)[C@@H](CCCN)NC(=O)OC(C)(C)C)cc1)C(=O)NCc1ccc(O)cc1
• InChI: InChI=1S/C45H65N11O8/c1-5-37(58)49-26-28-52-43(62)56-42(47)51-24-10-14-35(40(60)53-29-30-15-21-34(57)22-16-30)54-41(61)38(31-11-7-6-8-12-31)32-17-19-33(20-18-32)48-25-27-50-39(59)36(13-9-23-46)55-44(63)64-45(2,3)4/h6-8,11-12,15-22,35-36,38,48,57H,5,9-10,13-14,23-29,46H2,1-4H3,(H,49,58)(H,50,59)(H,53,60)(H,54,61)(H,55,63)(H4,47,51,52,56,62)/t35-,36-,38?/m1/s1
• InChIKey: IDEXZGFFWZPTTA-QAFYHTLISA-N
• XLogP: 2.41
• TPSA: 292.52 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.08
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-5-amino-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-5-amino-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-1-oxopentan-2-yl]carbamate (CID 171639549) is tert-butyl N-[(2R)-5-amino-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-5-amino-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-5-amino-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-1-oxopentan-2-yl]carbamate is CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(c1ccccc1)c1ccc(NCCNC(=O)[C@@H](CCCN)NC(=O)OC(C)(C)C)cc1)C(=O)NCc1ccc(O)cc1.

What is the InChIKey of tert-butyl N-[(2R)-5-amino-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-1-oxopentan-2-yl]carbamate?

The InChIKey is IDEXZGFFWZPTTA-QAFYHTLISA-N. The full InChI is InChI=1S/C45H65N11O8/c1-5-37(58)49-26-28-52-43(62)56-42(47)51-24-10-14-35(40(60)53-29-30-15-21-34(57)22-16-30)54-41(61)38(31-11-7-6-8-12-31)32-17-19-33(20-18-32)48-25-27-50-39(59)36(13-9-23-46)55-44(63)64-45(2,3)4/h6-8,11-12,15-22,35-36,38,48,57H,5,9-10,13-14,23-29,46H2,1-4H3,(H,49,58)(H,50,59)(H,53,60)(H,54,61)(H,55,63)(H4,47,51,52,56,62)/t35-,36-,38?/m1/s1.

What are the key properties of tert-butyl N-[(2R)-5-amino-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(2R)-5-amino-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-1-oxopentan-2-yl]carbamate has a molecular weight of 888.08 g/mol, XLogP of 2.41, 24 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-5-amino-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 171639549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).