(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]piperidine-2-carbonyl]amino]-3-methylpentanoic acid

C47H75N13O10 — CID 10328602

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]piperidine-2-carbonyl]amino]-3-methylpentanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]piperidine-2-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 10328602) has the molecular formula C47H75N13O10 and a molecular weight of 982.20 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]piperidine-2-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]piperidine-2-carbonyl]amino]-3-methylpentanoic acid
• PubChem CID: 10328602
• Molecular Formula: C47H75N13O10
• Molecular Weight: 982.20 g/mol
• Exact Mass: 981.58
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]piperidine-2-carbonyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(C)CC)C(=O)O
• InChI: InChI=1S/C47H75N13O10/c1-8-27(5)38(44(67)56-34(22-30-23-51-25-53-30)45(68)60-20-11-10-14-35(60)42(65)59-39(46(69)70)28(6)9-2)58-41(64)33(21-29-15-17-31(61)18-16-29)55-43(66)37(26(3)4)57-40(63)32(54-36(62)24-50-7)13-12-19-52-47(48)49/h15-18,23,25-28,32-35,37-39,50,61H,8-14,19-22,24H2,1-7H3,(H,51,53)(H,54,62)(H,55,66)(H,56,67)(H,57,63)(H,58,64)(H,59,65)(H,69,70)(H4,48,49,52)/t27?,28?,32-,33-,34-,35-,37-,38-,39-/m0/s1
• InChIKey: CYEXAORAQHRPOB-GRUXCJDASA-N
• XLogP: -0.70
• TPSA: 357.55 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.20
LogP ≤ 5	-0.70
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)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]piperidine-2-carbonyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]piperidine-2-carbonyl]amino]-3-methylpentanoic acid (CID 10328602) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]piperidine-2-carbonyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]piperidine-2-carbonyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]piperidine-2-carbonyl]amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(C)CC)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]piperidine-2-carbonyl]amino]-3-methylpentanoic acid?

The InChIKey is CYEXAORAQHRPOB-GRUXCJDASA-N. The full InChI is InChI=1S/C47H75N13O10/c1-8-27(5)38(44(67)56-34(22-30-23-51-25-53-30)45(68)60-20-11-10-14-35(60)42(65)59-39(46(69)70)28(6)9-2)58-41(64)33(21-29-15-17-31(61)18-16-29)55-43(66)37(26(3)4)57-40(63)32(54-36(62)24-50-7)13-12-19-52-47(48)49/h15-18,23,25-28,32-35,37-39,50,61H,8-14,19-22,24H2,1-7H3,(H,51,53)(H,54,62)(H,55,66)(H,56,67)(H,57,63)(H,58,64)(H,59,65)(H,69,70)(H4,48,49,52)/t27?,28?,32-,33-,34-,35-,37-,38-,39-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]piperidine-2-carbonyl]amino]-3-methylpentanoic acid?

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]piperidine-2-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 982.20 g/mol, XLogP of -0.70, 28 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]piperidine-2-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 10328602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).