(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]propanoyl]amino]pentanamide

C29H43N11O7S — CID 89357938

About (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]propanoyl]amino]pentanamide

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]propanoyl]amino]pentanamide (PubChem CID 89357938) has the molecular formula C29H43N11O7S and a molecular weight of 689.80 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]propanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]propanoyl]amino]pentanamide
• PubChem CID: 89357938
• Molecular Formula: C29H43N11O7S
• Molecular Weight: 689.80 g/mol
• Exact Mass: 689.31
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]propanoyl]amino]pentanamide
• SMILES: C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C29H43N11O7S/c1-16(24(43)39-19(23(30)42)5-2-12-35-27(31)32)37-25(44)20(6-3-13-36-28(33)34)38-22(41)7-4-14-47-18-10-8-17(9-11-18)15-21-26(45)40-29(46)48-21/h8-11,15-16,19-20H,2-7,12-14H2,1H3,(H2,30,42)(H,37,44)(H,38,41)(H,39,43)(H4,31,32,35)(H4,33,34,36)(H,40,45,46)/b21-15-/t16-,19-,20-/m0/s1
• InChIKey: MSSRKGGCPCASET-OZJGYWIHSA-N
• XLogP: -1.76
• TPSA: 314.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.80
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

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)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]propanoyl]amino]pentanamide?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]propanoyl]amino]pentanamide (CID 89357938) is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]propanoyl]amino]pentanamide.

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

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]propanoyl]amino]pentanamide is C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.

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

The InChIKey is MSSRKGGCPCASET-OZJGYWIHSA-N. The full InChI is InChI=1S/C29H43N11O7S/c1-16(24(43)39-19(23(30)42)5-2-12-35-27(31)32)37-25(44)20(6-3-13-36-28(33)34)38-22(41)7-4-14-47-18-10-8-17(9-11-18)15-21-26(45)40-29(46)48-21/h8-11,15-16,19-20H,2-7,12-14H2,1H3,(H2,30,42)(H,37,44)(H,38,41)(H,39,43)(H4,31,32,35)(H4,33,34,36)(H,40,45,46)/b21-15-/t16-,19-,20-/m0/s1.

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

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]propanoyl]amino]pentanamide has a molecular weight of 689.80 g/mol, XLogP of -1.76, 20 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]propanoyl]amino]pentanamide is sourced from PubChem (CID 89357938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).