(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxybutanoylamino]pentanoyl]amino]pentanoyl]amino]pentanamide

C36H52N14O7S — CID 58616849

About (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxybutanoylamino]pentanoyl]amino]pentanoyl]amino]pentanamide

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxybutanoylamino]pentanoyl]amino]pentanoyl]amino]pentanamide (PubChem CID 58616849) has the molecular formula C36H52N14O7S and a molecular weight of 824.97 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxybutanoylamino]pentanoyl]amino]pentanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxybutanoylamino]pentanoyl]amino]pentanoyl]amino]pentanamide
• PubChem CID: 58616849
• Molecular Formula: C36H52N14O7S
• Molecular Weight: 824.97 g/mol
• Exact Mass: 824.39
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxybutanoylamino]pentanoyl]amino]pentanoyl]amino]pentanamide
• SMILES: NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCOc1ccc(/C=C2\SC(=O)NC2=O)c2ccccc12
• InChI: InChI=1S/C36H52N14O7S/c37-29(52)23(9-3-15-44-33(38)39)48-31(54)25(11-5-17-46-35(42)43)49-30(53)24(10-4-16-45-34(40)41)47-28(51)12-6-18-57-26-14-13-20(21-7-1-2-8-22(21)26)19-27-32(55)50-36(56)58-27/h1-2,7-8,13-14,19,23-25H,3-6,9-12,15-18H2,(H2,37,52)(H,47,51)(H,48,54)(H,49,53)(H4,38,39,44)(H4,40,41,45)(H4,42,43,46)(H,50,55,56)/b27-19-/t23-,24-,25-/m0/s1
• InChIKey: CYFLWNQBIGPBKV-HECDEVCJSA-N
• XLogP: -1.58
• TPSA: 378.99 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.97
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxybutanoylamino]pentanoyl]amino]pentanoyl]amino]pentanamide?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxybutanoylamino]pentanoyl]amino]pentanoyl]amino]pentanamide (CID 58616849) is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxybutanoylamino]pentanoyl]amino]pentanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxybutanoylamino]pentanoyl]amino]pentanoyl]amino]pentanamide?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxybutanoylamino]pentanoyl]amino]pentanoyl]amino]pentanamide is NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCOc1ccc(/C=C2\SC(=O)NC2=O)c2ccccc12.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxybutanoylamino]pentanoyl]amino]pentanoyl]amino]pentanamide?

The InChIKey is CYFLWNQBIGPBKV-HECDEVCJSA-N. The full InChI is InChI=1S/C36H52N14O7S/c37-29(52)23(9-3-15-44-33(38)39)48-31(54)25(11-5-17-46-35(42)43)49-30(53)24(10-4-16-45-34(40)41)47-28(51)12-6-18-57-26-14-13-20(21-7-1-2-8-22(21)26)19-27-32(55)50-36(56)58-27/h1-2,7-8,13-14,19,23-25H,3-6,9-12,15-18H2,(H2,37,52)(H,47,51)(H,48,54)(H,49,53)(H4,38,39,44)(H4,40,41,45)(H4,42,43,46)(H,50,55,56)/b27-19-/t23-,24-,25-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxybutanoylamino]pentanoyl]amino]pentanoyl]amino]pentanamide?

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxybutanoylamino]pentanoyl]amino]pentanoyl]amino]pentanamide has a molecular weight of 824.97 g/mol, XLogP of -1.58, 24 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxybutanoylamino]pentanoyl]amino]pentanoyl]amino]pentanamide is sourced from PubChem (CID 58616849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).