(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[[3,4-dioxo-2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethylamino]cyclobuten-1-yl]amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide

C58H78InN15O14 — CID 171639759

About (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[[3,4-dioxo-2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethylamino]cyclobuten-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-[[3,4-dioxo-2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethylamino]cyclobuten-1-yl]amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide (PubChem CID 171639759) has the molecular formula C58H78InN15O14 and a molecular weight of 1324.17 g/mol. Its IUPAC name is (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[[3,4-dioxo-2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethylamino]cyclobuten-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-[[3,4-dioxo-2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethylamino]cyclobuten-1-yl]amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
• PubChem CID: 171639759
• Molecular Formula: C58H78InN15O14
• Molecular Weight: 1324.17 g/mol
• Exact Mass: 1323.49
• IUPAC Name: (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[[3,4-dioxo-2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethylamino]cyclobuten-1-yl]amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
• SMILES: CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(c1ccccc1)c1ccc(NCCCNc2c(NCCNC(=O)CN3CCN4CCN5CCN(CC3)CC(=O)O[In](OC(=O)C4)OC(=O)C5)c(=O)c2=O)cc1)C(=O)NCc1ccc(O)cc1
• InChI: InChI=1S/C58H81N15O14.In/c1-2-45(75)61-23-25-66-58(87)69-57(59)65-19-6-10-44(55(85)67-34-39-11-17-43(74)18-12-39)68-56(86)50(40-8-4-3-5-9-40)41-13-15-42(16-14-41)60-20-7-21-63-51-52(54(84)53(51)83)64-24-22-62-46(76)35-70-26-28-71(36-47(77)78)30-32-73(38-49(81)82)33-31-72(29-27-70)37-48(79)80;/h3-5,8-9,11-18,44,50,60,63-64,74H,2,6-7,10,19-38H2,1H3,(H,61,75)(H,62,76)(H,67,85)(H,68,86)(H,77,78)(H,79,80)(H,81,82)(H4,59,65,66,69,87);/q;+3/p-3/t44-,50?;/m1./s1
• InChIKey: YQWVKZUKJXGMMH-VWQMJPEYSA-K
• XLogP: -1.85
• TPSA: 378.23 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1324.17
LogP ≤ 5	-1.85
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

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-[[3,4-dioxo-2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethylamino]cyclobuten-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-[[3,4-dioxo-2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethylamino]cyclobuten-1-yl]amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide (CID 171639759) is (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[[3,4-dioxo-2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethylamino]cyclobuten-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-[[3,4-dioxo-2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethylamino]cyclobuten-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-[[3,4-dioxo-2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethylamino]cyclobuten-1-yl]amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide is CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(c1ccccc1)c1ccc(NCCCNc2c(NCCNC(=O)CN3CCN4CCN5CCN(CC3)CC(=O)O[In](OC(=O)C4)OC(=O)C5)c(=O)c2=O)cc1)C(=O)NCc1ccc(O)cc1.

What is the InChIKey of (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[[3,4-dioxo-2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethylamino]cyclobuten-1-yl]amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?

The InChIKey is YQWVKZUKJXGMMH-VWQMJPEYSA-K. The full InChI is InChI=1S/C58H81N15O14.In/c1-2-45(75)61-23-25-66-58(87)69-57(59)65-19-6-10-44(55(85)67-34-39-11-17-43(74)18-12-39)68-56(86)50(40-8-4-3-5-9-40)41-13-15-42(16-14-41)60-20-7-21-63-51-52(54(84)53(51)83)64-24-22-62-46(76)35-70-26-28-71(36-47(77)78)30-32-73(38-49(81)82)33-31-72(29-27-70)37-48(79)80;/h3-5,8-9,11-18,44,50,60,63-64,74H,2,6-7,10,19-38H2,1H3,(H,61,75)(H,62,76)(H,67,85)(H,68,86)(H,77,78)(H,79,80)(H,81,82)(H4,59,65,66,69,87);/q;+3/p-3/t44-,50?;/m1./s1.

What are the key properties of (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[[3,4-dioxo-2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethylamino]cyclobuten-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-[[3,4-dioxo-2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethylamino]cyclobuten-1-yl]amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide has a molecular weight of 1324.17 g/mol, XLogP of -1.85, 27 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[[3,4-dioxo-2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethylamino]cyclobuten-1-yl]amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide is sourced from PubChem (CID 171639759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).