(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid

C41H67F6N11O15 — CID 87378625

About (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid

(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid (PubChem CID 87378625) has the molecular formula C41H67F6N11O15 and a molecular weight of 1068.04 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
• PubChem CID: 87378625
• Molecular Formula: C41H67F6N11O15
• Molecular Weight: 1068.04 g/mol
• Exact Mass: 1067.47
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@H](O)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](COC(=O)C(F)(F)F)C(=O)O)[C@H](C)OC(=O)C(F)(F)F)[C@H](C)O
• InChI: InChI=1S/C41H67F6N11O15/c1-9-18(6)26(57-30(62)21(11-10-12-51-39(49)50)53-31(63)22(13-16(2)3)54-32(64)25(48)29(61)17(4)5)34(66)58-27(19(7)59)33(65)52-14-24(60)56-28(20(8)73-38(71)41(45,46)47)35(67)55-23(36(68)69)15-72-37(70)40(42,43)44/h16-23,25-29,59,61H,9-15,48H2,1-8H3,(H,52,65)(H,53,63)(H,54,64)(H,55,67)(H,56,60)(H,57,62)(H,58,66)(H,68,69)(H4,49,50,51)/t18-,19-,20-,21+,22-,23-,25-,26-,27-,28-,29+/m0/s1
• InChIKey: BIZIUQWWXICHMO-UPXNXUCFSA-N
• XLogP: -3.43
• TPSA: 424.48 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.04
LogP ≤ 5	-3.43
H-Bond Donors ≤ 5	13
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 (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid (CID 87378625) is (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@H](O)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](COC(=O)C(F)(F)F)C(=O)O)[C@H](C)OC(=O)C(F)(F)F)[C@H](C)O.

What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?

The InChIKey is BIZIUQWWXICHMO-UPXNXUCFSA-N. The full InChI is InChI=1S/C41H67F6N11O15/c1-9-18(6)26(57-30(62)21(11-10-12-51-39(49)50)53-31(63)22(13-16(2)3)54-32(64)25(48)29(61)17(4)5)34(66)58-27(19(7)59)33(65)52-14-24(60)56-28(20(8)73-38(71)41(45,46)47)35(67)55-23(36(68)69)15-72-37(70)40(42,43)44/h16-23,25-29,59,61H,9-15,48H2,1-8H3,(H,52,65)(H,53,63)(H,54,64)(H,55,67)(H,56,60)(H,57,62)(H,58,66)(H,68,69)(H4,49,50,51)/t18-,19-,20-,21+,22-,23-,25-,26-,27-,28-,29+/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?

(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid has a molecular weight of 1068.04 g/mol, XLogP of -3.43, 30 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid is sourced from PubChem (CID 87378625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).