(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide

C44H61N17O8S — CID 118736482

About (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide (PubChem CID 118736482) has the molecular formula C44H61N17O8S and a molecular weight of 988.15 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
• PubChem CID: 118736482
• Molecular Formula: C44H61N17O8S
• Molecular Weight: 988.15 g/mol
• Exact Mass: 987.46
• IUPAC Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
• SMILES: NC(=O)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1)C(N)=O
• InChI: InChI=1S/C44H61N17O8S/c45-35(62)20-31(37(46)64)59-38(65)29(10-3-13-52-43(47)48)57-41(68)34-12-5-15-61(34)42(69)30(11-4-14-53-44(49)50)58-40(67)33(18-25-22-51-23-55-25)60-39(66)32(56-36(63)19-26-7-6-16-70-26)17-24-21-54-28-9-2-1-8-27(24)28/h1-2,6-9,16,21-23,29-34,54H,3-5,10-15,17-20H2,(H2,45,62)(H2,46,64)(H,51,55)(H,56,63)(H,57,68)(H,58,67)(H,59,65)(H,60,66)(H4,47,48,52)(H4,49,50,53)/t29-,30-,31-,32-,33-,34-/m0/s1
• InChIKey: RYNYVZBGFSYIPS-CVUOCSEZSA-N
• XLogP: -3.14
• TPSA: 425.26 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.15
LogP ≤ 5	-3.14
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

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)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide?

The IUPAC name of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide (CID 118736482) is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide is NC(=O)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide?

The InChIKey is RYNYVZBGFSYIPS-CVUOCSEZSA-N. The full InChI is InChI=1S/C44H61N17O8S/c45-35(62)20-31(37(46)64)59-38(65)29(10-3-13-52-43(47)48)57-41(68)34-12-5-15-61(34)42(69)30(11-4-14-53-44(49)50)58-40(67)33(18-25-22-51-23-55-25)60-39(66)32(56-36(63)19-26-7-6-16-70-26)17-24-21-54-28-9-2-1-8-27(24)28/h1-2,6-9,16,21-23,29-34,54H,3-5,10-15,17-20H2,(H2,45,62)(H2,46,64)(H,51,55)(H,56,63)(H,57,68)(H,58,67)(H,59,65)(H,60,66)(H4,47,48,52)(H4,49,50,53)/t29-,30-,31-,32-,33-,34-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide?

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide has a molecular weight of 988.15 g/mol, XLogP of -3.14, 27 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide is sourced from PubChem (CID 118736482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).