(2S)-N-[5-[3-[4-[[(2S)-1-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide

C35H60N12O9 — CID 5487352

About (2S)-N-[5-[3-[4-[[(2S)-1-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide

(2S)-N-[5-[3-[4-[[(2S)-1-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide (PubChem CID 5487352) has the molecular formula C35H60N12O9 and a molecular weight of 792.94 g/mol. Its IUPAC name is (2S)-N-[5-[3-[4-[[(2S)-1-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[5-[3-[4-[[(2S)-1-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide
• PubChem CID: 5487352
• Molecular Formula: C35H60N12O9
• Molecular Weight: 792.94 g/mol
• Exact Mass: 792.46
• IUPAC Name: (2S)-N-[5-[3-[4-[[(2S)-1-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide
• SMILES: C[C@H](NCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O)C(=O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N
• InChI: InChI=1S/C35H60N12O9/c1-22(32(54)47-31(53)21-45-33(55)25(36)8-7-16-44-35(38)39)41-13-6-5-12-40-17-11-29(51)42-14-3-2-4-15-43-34(56)26(20-28(37)50)46-30(52)18-23-9-10-24(48)19-27(23)49/h9-10,19,22,25-26,40-41,48-49H,2-8,11-18,20-21,36H2,1H3,(H2,37,50)(H,42,51)(H,43,56)(H,45,55)(H,46,52)(H4,38,39,44)(H,47,53,54)/t22-,25-,26-/m0/s1
• InChIKey: VRIUOZAEZDNGTN-HRNNMHKYSA-N
• XLogP: -3.72
• TPSA: 360.60 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.94
LogP ≤ 5	-3.72
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

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 (2S)-N-[5-[3-[4-[[(2S)-1-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide?

The IUPAC name of (2S)-N-[5-[3-[4-[[(2S)-1-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide (CID 5487352) is (2S)-N-[5-[3-[4-[[(2S)-1-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide.

What is the SMILES notation for (2S)-N-[5-[3-[4-[[(2S)-1-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide?

The canonical SMILES for (2S)-N-[5-[3-[4-[[(2S)-1-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide is C[C@H](NCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O)C(=O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N.

What is the InChIKey of (2S)-N-[5-[3-[4-[[(2S)-1-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide?

The InChIKey is VRIUOZAEZDNGTN-HRNNMHKYSA-N. The full InChI is InChI=1S/C35H60N12O9/c1-22(32(54)47-31(53)21-45-33(55)25(36)8-7-16-44-35(38)39)41-13-6-5-12-40-17-11-29(51)42-14-3-2-4-15-43-34(56)26(20-28(37)50)46-30(52)18-23-9-10-24(48)19-27(23)49/h9-10,19,22,25-26,40-41,48-49H,2-8,11-18,20-21,36H2,1H3,(H2,37,50)(H,42,51)(H,43,56)(H,45,55)(H,46,52)(H4,38,39,44)(H,47,53,54)/t22-,25-,26-/m0/s1.

What are the key properties of (2S)-N-[5-[3-[4-[[(2S)-1-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide?

(2S)-N-[5-[3-[4-[[(2S)-1-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide has a molecular weight of 792.94 g/mol, XLogP of -3.72, 29 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-[3-[4-[[(2S)-1-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide is sourced from PubChem (CID 5487352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).