(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoic acid

C40H62N12O10 — CID 11983265

About (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 11983265) has the molecular formula C40H62N12O10 and a molecular weight of 871.01 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoic acid
• PubChem CID: 11983265
• Molecular Formula: C40H62N12O10
• Molecular Weight: 871.01 g/mol
• Exact Mass: 870.47
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(Cc1cnc[nH]1)C(=O)O)C(=O)O
• InChI: InChI=1S/C40H62N12O10/c1-40(2,3)32(38(61)62)51-34(56)28(18-23-11-13-25(53)14-12-23)50-35(57)30-10-7-17-52(30)36(58)27(8-4-5-15-41)49-33(55)26(9-6-16-45-39(42)43)48-31(54)21-46-29(37(59)60)19-24-20-44-22-47-24/h11-14,20,22,26-30,32,46,53H,4-10,15-19,21,41H2,1-3H3,(H,44,47)(H,48,54)(H,49,55)(H,50,57)(H,51,56)(H,59,60)(H,61,62)(H4,42,43,45)/t26-,27-,28-,29?,30-,32+/m0/s1
• InChIKey: JGWQWMNBSUAONV-FHNXQHHOSA-N
• XLogP: -1.81
• TPSA: 362.67 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.01
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	12
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)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoic acid (CID 11983265) is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(Cc1cnc[nH]1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoic acid?

The InChIKey is JGWQWMNBSUAONV-FHNXQHHOSA-N. The full InChI is InChI=1S/C40H62N12O10/c1-40(2,3)32(38(61)62)51-34(56)28(18-23-11-13-25(53)14-12-23)50-35(57)30-10-7-17-52(30)36(58)27(8-4-5-15-41)49-33(55)26(9-6-16-45-39(42)43)48-31(54)21-46-29(37(59)60)19-24-20-44-22-47-24/h11-14,20,22,26-30,32,46,53H,4-10,15-19,21,41H2,1-3H3,(H,44,47)(H,48,54)(H,49,55)(H,50,57)(H,51,56)(H,59,60)(H,61,62)(H4,42,43,45)/t26-,27-,28-,29?,30-,32+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 871.01 g/mol, XLogP of -1.81, 25 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 11983265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).