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

C₃₈H₅₁N₉O₆ — CID 176814270

About (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[4-(3-aminopropoxy)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-[4-(3-aminopropoxy)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide (PubChem CID 176814270) has the molecular formula C₃₈H₅₁N₉O₆ and a molecular weight of 729.88 g/mol. Its IUPAC name is (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[4-(3-aminopropoxy)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-[4-(3-aminopropoxy)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
• PubChem CID: 176814270
• Molecular Formula: C₃₈H₅₁N₉O₆
• Molecular Weight: 729.88 g/mol
• Exact Mass: 729.40
• IUPAC Name: (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[4-(3-aminopropoxy)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](c1ccc(OCCCN)cc1)N1Cc2ccccc2C1)C(=O)NCc1ccc(O)cc1
• InChI: InChI=1S/C38H51N9O6/c1-2-33(49)41-20-21-43-38(52)46-37(40)42-19-5-9-32(35(50)44-23-26-10-14-30(48)15-11-26)45-36(51)34(47-24-28-7-3-4-8-29(28)25-47)27-12-16-31(17-13-27)53-22-6-18-39/h3-4,7-8,10-17,32,34,48H,2,5-6,9,18-25,39H2,1H3,(H,41,49)(H,44,50)(H,45,51)(H4,40,42,43,46,52)/t32-,34+/m1/s1
• InChIKey: MUVIMVUMFXLIFN-CWTKIQHKSA-N
• XLogP: 1.90
• TPSA: 225.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.88
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	8
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-[4-(3-aminopropoxy)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-[4-(3-aminopropoxy)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide (CID 176814270) is (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[4-(3-aminopropoxy)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-[4-(3-aminopropoxy)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-[4-(3-aminopropoxy)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](c1ccc(OCCCN)cc1)N1Cc2ccccc2C1)C(=O)NCc1ccc(O)cc1.

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

The InChIKey is MUVIMVUMFXLIFN-CWTKIQHKSA-N. The full InChI is InChI=1S/C38H51N9O6/c1-2-33(49)41-20-21-43-38(52)46-37(40)42-19-5-9-32(35(50)44-23-26-10-14-30(48)15-11-26)45-36(51)34(47-24-28-7-3-4-8-29(28)25-47)27-12-16-31(17-13-27)53-22-6-18-39/h3-4,7-8,10-17,32,34,48H,2,5-6,9,18-25,39H2,1H3,(H,41,49)(H,44,50)(H,45,51)(H4,40,42,43,46,52)/t32-,34+/m1/s1.

What are the key properties of (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[4-(3-aminopropoxy)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-[4-(3-aminopropoxy)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide has a molecular weight of 729.88 g/mol, XLogP of 1.90, 19 rotatable bonds, 8 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-[4-(3-aminopropoxy)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide is sourced from PubChem (CID 176814270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176814270 — identifiers, structure, computed properties (public domain)

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