(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-fluorophenyl)propanamide

C35H40FN9O6 — CID 56652599

About (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-fluorophenyl)propanamide

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-fluorophenyl)propanamide (PubChem CID 56652599) has the molecular formula C35H40FN9O6 and a molecular weight of 701.76 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-fluorophenyl)propanamide
• PubChem CID: 56652599
• Molecular Formula: C35H40FN9O6
• Molecular Weight: 701.76 g/mol
• Exact Mass: 701.31
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-fluorophenyl)propanamide
• SMILES: C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N=C(N)N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O
• InChI: InChI=1S/C35H40FN9O6/c1-19(42-33(50)28(45-35(38)39)15-21-8-12-24(46)13-9-21)32(49)41-18-30(47)43-29(16-22-17-40-26-5-3-2-4-25(22)26)34(51)44-27(31(37)48)14-20-6-10-23(36)11-7-20/h2-13,17,19,27-29,40,46H,14-16,18H2,1H3,(H2,37,48)(H,41,49)(H,42,50)(H,43,47)(H,44,51)(H4,38,39,45)/t19-,27-,28-,29-/m0/s1
• InChIKey: GMGOAIPEQPVODG-KKBDGGKNSA-N
• XLogP: -0.24
• TPSA: 259.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.76
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-fluorophenyl)propanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-fluorophenyl)propanamide (CID 56652599) is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-fluorophenyl)propanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-fluorophenyl)propanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-fluorophenyl)propanamide is C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N=C(N)N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-fluorophenyl)propanamide?

The InChIKey is GMGOAIPEQPVODG-KKBDGGKNSA-N. The full InChI is InChI=1S/C35H40FN9O6/c1-19(42-33(50)28(45-35(38)39)15-21-8-12-24(46)13-9-21)32(49)41-18-30(47)43-29(16-22-17-40-26-5-3-2-4-25(22)26)34(51)44-27(31(37)48)14-20-6-10-23(36)11-7-20/h2-13,17,19,27-29,40,46H,14-16,18H2,1H3,(H2,37,48)(H,41,49)(H,42,50)(H,43,47)(H,44,51)(H4,38,39,45)/t19-,27-,28-,29-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-fluorophenyl)propanamide?

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-fluorophenyl)propanamide has a molecular weight of 701.76 g/mol, XLogP of -0.24, 16 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 56652599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).