(2S)-2-[[(2S)-2-[[(2R)-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]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid

C41H67F6N11O16 — CID 87378726

About (2S)-2-[[(2S)-2-[[(2R)-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]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid

(2S)-2-[[(2S)-2-[[(2R)-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]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid (PubChem CID 87378726) has the molecular formula C41H67F6N11O16 and a molecular weight of 1084.04 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-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]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2R)-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]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
• PubChem CID: 87378726
• Molecular Formula: C41H67F6N11O16
• Molecular Weight: 1084.04 g/mol
• Exact Mass: 1083.47
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-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]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]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)N[C@H](CO)C(=O)N[C@@H](COC(=O)C(F)(F)F)C(=O)N[C@@H](COC(=O)C(F)(F)F)C(=O)O)[C@H](C)O
• InChI: InChI=1S/C41H67F6N11O16/c1-8-18(6)26(57-29(62)20(10-9-11-51-39(49)50)52-30(63)21(12-16(2)3)53-33(66)25(48)28(61)17(4)5)34(67)58-27(19(7)60)35(68)54-22(13-59)31(64)55-23(14-73-37(71)40(42,43)44)32(65)56-24(36(69)70)15-74-38(72)41(45,46)47/h16-28,59-61H,8-15,48H2,1-7H3,(H,52,63)(H,53,66)(H,54,68)(H,55,64)(H,56,65)(H,57,62)(H,58,67)(H,69,70)(H4,49,50,51)/t18-,19-,20+,21-,22+,23-,24-,25-,26-,27-,28+/m0/s1
• InChIKey: ZYXOBGHMUKJZHO-FWYOZIOPSA-N
• XLogP: -4.46
• TPSA: 444.71 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.04
LogP ≤ 5	-4.46
H-Bond Donors ≤ 5	14
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-[[(2S)-2-[[(2R)-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]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-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]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid (CID 87378726) is (2S)-2-[[(2S)-2-[[(2R)-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]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-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]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-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]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]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)N[C@H](CO)C(=O)N[C@@H](COC(=O)C(F)(F)F)C(=O)N[C@@H](COC(=O)C(F)(F)F)C(=O)O)[C@H](C)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-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]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?

The InChIKey is ZYXOBGHMUKJZHO-FWYOZIOPSA-N. The full InChI is InChI=1S/C41H67F6N11O16/c1-8-18(6)26(57-29(62)20(10-9-11-51-39(49)50)52-30(63)21(12-16(2)3)53-33(66)25(48)28(61)17(4)5)34(67)58-27(19(7)60)35(68)54-22(13-59)31(64)55-23(14-73-37(71)40(42,43)44)32(65)56-24(36(69)70)15-74-38(72)41(45,46)47/h16-28,59-61H,8-15,48H2,1-7H3,(H,52,63)(H,53,66)(H,54,68)(H,55,64)(H,56,65)(H,57,62)(H,58,67)(H,69,70)(H4,49,50,51)/t18-,19-,20+,21-,22+,23-,24-,25-,26-,27-,28+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-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]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?

(2S)-2-[[(2S)-2-[[(2R)-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]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid has a molecular weight of 1084.04 g/mol, XLogP of -4.46, 31 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2R)-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]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid is sourced from PubChem (CID 87378726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).