(2R)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

C50H82N16O13 — CID 10441245

About (2R)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

(2R)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 10441245) has the molecular formula C50H82N16O13 and a molecular weight of 1115.30 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 10441245
• Molecular Formula: C50H82N16O13
• Molecular Weight: 1115.30 g/mol
• Exact Mass: 1114.62
• IUPAC Name: (2R)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
• SMILES: CCC(C)[C@H](NC(=O)CN(CCN)C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C(=O)O)C(C)C
• InChI: InChI=1S/C50H82N16O13/c1-8-27(4)39(47(76)63-38(26(2)3)49(78)79)62-36(69)24-66(20-18-51)37(70)23-57-46(75)40(29(6)67)65-48(77)41(30(7)68)64-45(74)35(21-32-22-55-25-58-32)61-44(73)34(17-16-31-13-10-9-11-14-31)60-42(71)28(5)59-43(72)33(52)15-12-19-56-50(53)54/h9-11,13-14,22,25-30,33-35,38-41,67-68H,8,12,15-21,23-24,51-52H2,1-7H3,(H,55,58)(H,57,75)(H,59,72)(H,60,71)(H,61,73)(H,62,69)(H,63,76)(H,64,74)(H,65,77)(H,78,79)(H4,53,54,56)/t27?,28-,29+,30+,33-,34-,35-,38+,39-,40-,41-/m0/s1
• InChIKey: YUQKNGNRDFZGHC-UUJBIYONSA-N
• XLogP: -5.17
• TPSA: 475.99 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.30
LogP ≤ 5	-5.17
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

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 (2R)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (CID 10441245) is (2R)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is CCC(C)[C@H](NC(=O)CN(CCN)C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C(=O)O)C(C)C.

What is the InChIKey of (2R)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is YUQKNGNRDFZGHC-UUJBIYONSA-N. The full InChI is InChI=1S/C50H82N16O13/c1-8-27(4)39(47(76)63-38(26(2)3)49(78)79)62-36(69)24-66(20-18-51)37(70)23-57-46(75)40(29(6)67)65-48(77)41(30(7)68)64-45(74)35(21-32-22-55-25-58-32)61-44(73)34(17-16-31-13-10-9-11-14-31)60-42(71)28(5)59-43(72)33(52)15-12-19-56-50(53)54/h9-11,13-14,22,25-30,33-35,38-41,67-68H,8,12,15-21,23-24,51-52H2,1-7H3,(H,55,58)(H,57,75)(H,59,72)(H,60,71)(H,61,73)(H,62,69)(H,63,76)(H,64,74)(H,65,77)(H,78,79)(H4,53,54,56)/t27?,28-,29+,30+,33-,34-,35-,38+,39-,40-,41-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

(2R)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 1115.30 g/mol, XLogP of -5.17, 35 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-(2-aminoethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10441245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).