(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C41H67N15O17 — CID 53328926

About (2S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 53328926) has the molecular formula C41H67N15O17 and a molecular weight of 1042.07 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 53328926
• Molecular Formula: C41H67N15O17
• Molecular Weight: 1042.07 g/mol
• Exact Mass: 1041.48
• IUPAC Name: (2S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O)[C@@H](C)O
• InChI: InChI=1S/C41H67N15O17/c1-17(2)10-23(37(69)55-32(19(4)58)39(71)56-31(18(3)57)38(70)48-15-28(60)50-22(40(72)73)6-5-9-47-41(44)45)52-34(66)24(11-20-14-46-16-49-20)53-36(68)26(13-30(63)64)54-35(67)25(12-29(61)62)51-33(65)21(42)7-8-27(43)59/h14,16-19,21-26,31-32,57-58H,5-13,15,42H2,1-4H3,(H2,43,59)(H,46,49)(H,48,70)(H,50,60)(H,51,65)(H,52,66)(H,53,68)(H,54,67)(H,55,69)(H,56,71)(H,61,62)(H,63,64)(H,72,73)(H4,44,45,47)/t18-,19-,21+,22+,23+,24+,25+,26+,31+,32+/m1/s1
• InChIKey: BMYQYQREEBFWDX-VAVXTYPQSA-N
• XLogP: -8.05
• TPSA: 547.35 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.07
LogP ≤ 5	-8.05
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	17

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-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 53328926) is (2S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is BMYQYQREEBFWDX-VAVXTYPQSA-N. The full InChI is InChI=1S/C41H67N15O17/c1-17(2)10-23(37(69)55-32(19(4)58)39(71)56-31(18(3)57)38(70)48-15-28(60)50-22(40(72)73)6-5-9-47-41(44)45)52-34(66)24(11-20-14-46-16-49-20)53-36(68)26(13-30(63)64)54-35(67)25(12-29(61)62)51-33(65)21(42)7-8-27(43)59/h14,16-19,21-26,31-32,57-58H,5-13,15,42H2,1-4H3,(H2,43,59)(H,46,49)(H,48,70)(H,50,60)(H,51,65)(H,52,66)(H,53,68)(H,54,67)(H,55,69)(H,56,71)(H,61,62)(H,63,64)(H,72,73)(H4,44,45,47)/t18-,19-,21+,22+,23+,24+,25+,26+,31+,32+/m1/s1.

What are the key properties of (2S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 1042.07 g/mol, XLogP of -8.05, 34 rotatable bonds, 18 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 53328926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).