(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide

C38H52N10O5 — CID 176814439

About (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide

(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide (PubChem CID 176814439) has the molecular formula C38H52N10O5 and a molecular weight of 728.90 g/mol. Its IUPAC name is (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide.

Molecular Properties

• Compound Name: (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
• PubChem CID: 176814439
• Molecular Formula: C38H52N10O5
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.41
• IUPAC Name: (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
• SMILES: CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1cccc(NCCCN)c1)N1Cc2ccccc2C1)C(=O)NCc1ccc(O)cc1
• InChI: InChI=1S/C38H52N10O5/c1-2-33(50)42-20-21-44-38(53)47-37(40)43-18-6-12-32(35(51)45-23-26-13-15-31(49)16-14-26)46-36(52)34(48-24-28-8-3-4-9-29(28)25-48)27-10-5-11-30(22-27)41-19-7-17-39/h3-5,8-11,13-16,22,32,34,41,49H,2,6-7,12,17-21,23-25,39H2,1H3,(H,42,50)(H,45,51)(H,46,52)(H4,40,43,44,47,53)/t32-,34+/m1/s1
• InChIKey: WFVFKXORCODMDK-CWTKIQHKSA-N
• XLogP: 1.93
• TPSA: 228.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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 (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?

The IUPAC name of (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide (CID 176814439) is (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide.

What is the SMILES notation for (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?

The canonical SMILES for (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide is CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1cccc(NCCCN)c1)N1Cc2ccccc2C1)C(=O)NCc1ccc(O)cc1.

What is the InChIKey of (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?

The InChIKey is WFVFKXORCODMDK-CWTKIQHKSA-N. The full InChI is InChI=1S/C38H52N10O5/c1-2-33(50)42-20-21-44-38(53)47-37(40)43-18-6-12-32(35(51)45-23-26-13-15-31(49)16-14-26)46-36(52)34(48-24-28-8-3-4-9-29(28)25-48)27-10-5-11-30(22-27)41-19-7-17-39/h3-5,8-11,13-16,22,32,34,41,49H,2,6-7,12,17-21,23-25,39H2,1H3,(H,42,50)(H,45,51)(H,46,52)(H4,40,43,44,47,53)/t32-,34+/m1/s1.

What are the key properties of (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?

(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide has a molecular weight of 728.90 g/mol, XLogP of 1.93, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide is sourced from PubChem (CID 176814439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).