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

C62H85InN16O16 — CID 171639662

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

5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2R)-2-[3-[4-[[2-[2-[[(2R)-3-amino-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]propanoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]butoxy]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide (PubChem CID 171639662) has the molecular formula C62H85InN16O16 and a molecular weight of 1425.28 g/mol. Its IUPAC name is 5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2R)-2-[3-[4-[[2-[2-[[(2R)-3-amino-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]propanoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]butoxy]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide.

Molecular Properties

• Compound Name: 5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2R)-2-[3-[4-[[2-[2-[[(2R)-3-amino-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]propanoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]butoxy]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
• PubChem CID: 171639662
• Molecular Formula: C62H85InN16O16
• Molecular Weight: 1425.28 g/mol
• Exact Mass: 1424.54
• IUPAC Name: 5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2R)-2-[3-[4-[[2-[2-[[(2R)-3-amino-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]propanoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]butoxy]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
• SMILES: CCC(=O)NCCNC(=O)N/C(N)=N/CCCC(NC(=O)[C@H](c1ccccc1)c1cccc(OCCCCNc2c(NCCNC(=O)[C@@H](CN)NC(=O)CN3CCN4CCN5CCN(CC3)CC(=O)O[In](OC(=O)C4)OC(=O)C5)c(=O)c2=O)c1)C(=O)NCc1ccc(O)cc1
• InChI: InChI=1S/C62H88N16O16.In/c1-2-48(80)65-21-24-70-62(93)74-61(64)69-20-9-14-46(58(90)71-36-41-15-17-44(79)18-16-41)73-60(92)53(42-10-4-3-5-11-42)43-12-8-13-45(34-43)94-33-7-6-19-66-54-55(57(89)56(54)88)67-22-23-68-59(91)47(35-63)72-49(81)37-75-25-27-76(38-50(82)83)29-31-78(40-52(86)87)32-30-77(28-26-75)39-51(84)85;/h3-5,8,10-13,15-18,34,46-47,53,66-67,79H,2,6-7,9,14,19-33,35-40,63H2,1H3,(H,65,80)(H,68,91)(H,71,90)(H,72,81)(H,73,92)(H,82,83)(H,84,85)(H,86,87)(H4,64,69,70,74,93);/q;+3/p-3/t46?,47-,53-;/m1./s1
• InChIKey: JUVVXECDEMLJHZ-IMDBBDJHSA-K
• XLogP: -3.05
• TPSA: 430.55 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1425.28
LogP ≤ 5	-3.05
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

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

The IUPAC name of 5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2R)-2-[3-[4-[[2-[2-[[(2R)-3-amino-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]propanoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]butoxy]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide (CID 171639662) is 5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2R)-2-[3-[4-[[2-[2-[[(2R)-3-amino-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]propanoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]butoxy]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide.

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

The canonical SMILES for 5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2R)-2-[3-[4-[[2-[2-[[(2R)-3-amino-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]propanoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]butoxy]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide is CCC(=O)NCCNC(=O)N/C(N)=N/CCCC(NC(=O)[C@H](c1ccccc1)c1cccc(OCCCCNc2c(NCCNC(=O)[C@@H](CN)NC(=O)CN3CCN4CCN5CCN(CC3)CC(=O)O[In](OC(=O)C4)OC(=O)C5)c(=O)c2=O)c1)C(=O)NCc1ccc(O)cc1.

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

The InChIKey is JUVVXECDEMLJHZ-IMDBBDJHSA-K. The full InChI is InChI=1S/C62H88N16O16.In/c1-2-48(80)65-21-24-70-62(93)74-61(64)69-20-9-14-46(58(90)71-36-41-15-17-44(79)18-16-41)73-60(92)53(42-10-4-3-5-11-42)43-12-8-13-45(34-43)94-33-7-6-19-66-54-55(57(89)56(54)88)67-22-23-68-59(91)47(35-63)72-49(81)37-75-25-27-76(38-50(82)83)29-31-78(40-52(86)87)32-30-77(28-26-75)39-51(84)85;/h3-5,8,10-13,15-18,34,46-47,53,66-67,79H,2,6-7,9,14,19-33,35-40,63H2,1H3,(H,65,80)(H,68,91)(H,71,90)(H,72,81)(H,73,92)(H,82,83)(H,84,85)(H,86,87)(H4,64,69,70,74,93);/q;+3/p-3/t46?,47-,53-;/m1./s1.

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

5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2R)-2-[3-[4-[[2-[2-[[(2R)-3-amino-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]propanoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]butoxy]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide has a molecular weight of 1425.28 g/mol, XLogP of -3.05, 31 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2R)-2-[3-[4-[[2-[2-[[(2R)-3-amino-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]propanoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]butoxy]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide is sourced from PubChem (CID 171639662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).