(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide

C42H53N9O8 — CID 171639998

About (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide

(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide (PubChem CID 171639998) has the molecular formula C42H53N9O8 and a molecular weight of 811.94 g/mol. Its IUPAC name is (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide.

Molecular Properties

• Compound Name: (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
• PubChem CID: 171639998
• Molecular Formula: C42H53N9O8
• Molecular Weight: 811.94 g/mol
• Exact Mass: 811.40
• IUPAC Name: (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
• SMILES: CCOc1c(NCCCNc2ccc(C(C(=O)N[C@H](CCC/N=C(\N)NC(=O)NCCNC(=O)CC)C(=O)NCc3ccc(O)cc3)c3ccccc3)cc2)c(=O)c1=O
• InChI: InChI=1S/C42H53N9O8/c1-3-33(53)45-24-25-48-42(58)51-41(43)47-21-8-12-32(39(56)49-26-27-13-19-31(52)20-14-27)50-40(57)34(28-10-6-5-7-11-28)29-15-17-30(18-16-29)44-22-9-23-46-35-36(54)37(55)38(35)59-4-2/h5-7,10-11,13-20,32,34,44,46,52H,3-4,8-9,12,21-26H2,1-2H3,(H,45,53)(H,49,56)(H,50,57)(H4,43,47,48,51,58)/t32-,34?/m1/s1
• InChIKey: PNPVFQCCMKMGDC-GAWVXTGCSA-N
• XLogP: 2.15
• TPSA: 254.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.94
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?

The IUPAC name of (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide (CID 171639998) is (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide.

What is the SMILES notation for (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?

The canonical SMILES for (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide is CCOc1c(NCCCNc2ccc(C(C(=O)N[C@H](CCC/N=C(\N)NC(=O)NCCNC(=O)CC)C(=O)NCc3ccc(O)cc3)c3ccccc3)cc2)c(=O)c1=O.

What is the InChIKey of (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?

The InChIKey is PNPVFQCCMKMGDC-GAWVXTGCSA-N. The full InChI is InChI=1S/C42H53N9O8/c1-3-33(53)45-24-25-48-42(58)51-41(43)47-21-8-12-32(39(56)49-26-27-13-19-31(52)20-14-27)50-40(57)34(28-10-6-5-7-11-28)29-15-17-30(18-16-29)44-22-9-23-46-35-36(54)37(55)38(35)59-4-2/h5-7,10-11,13-20,32,34,44,46,52H,3-4,8-9,12,21-26H2,1-2H3,(H,45,53)(H,49,56)(H,50,57)(H4,43,47,48,51,58)/t32-,34?/m1/s1.

What are the key properties of (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?

(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide has a molecular weight of 811.94 g/mol, XLogP of 2.15, 23 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide is sourced from PubChem (CID 171639998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).