(4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

C68H115F3N24O26S — CID 165437309

About (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

(4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 165437309) has the molecular formula C68H115F3N24O26S and a molecular weight of 1773.87 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 165437309
• Molecular Formula: C68H115F3N24O26S
• Molecular Weight: 1773.87 g/mol
• Exact Mass: 1772.81
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C66H114N24O24S.C2HF3O2/c1-6-31(4)50(89-61(110)49(30(2)3)88-56(105)33(12-7-8-20-67)80-57(106)38(24-45(70)94)78-46(95)26-77-51(100)32(5)68)62(111)86-41(28-92)63(112)90-23-11-15-43(90)60(109)85-40(27-91)59(108)83-37(17-19-47(96)97)54(103)84-39(25-48(98)99)58(107)81-35(14-10-22-76-66(73)74)52(101)79-34(13-9-21-75-65(71)72)53(102)82-36(16-18-44(69)93)55(104)87-42(29-115)64(113)114;3-2(4,5)1(6)7/h30-43,49-50,91-92,115H,6-29,67-68H2,1-5H3,(H2,69,93)(H2,70,94)(H,77,100)(H,78,95)(H,79,101)(H,80,106)(H,81,107)(H,82,102)(H,83,108)(H,84,103)(H,85,109)(H,86,111)(H,87,104)(H,88,105)(H,89,110)(H,96,97)(H,98,99)(H,113,114)(H4,71,72,75)(H4,73,74,76);(H,6,7)/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,49-,50-;/m0./s1
• InChIKey: KFVPPAQPJUWRGP-MFKXXXBUSA-N
• XLogP: -11.69
• TPSA: 855.29 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 27
• Rotatable Bonds: 56
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1773.87
LogP ≤ 5	-11.69
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	27

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (CID 165437309) is (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is KFVPPAQPJUWRGP-MFKXXXBUSA-N. The full InChI is InChI=1S/C66H114N24O24S.C2HF3O2/c1-6-31(4)50(89-61(110)49(30(2)3)88-56(105)33(12-7-8-20-67)80-57(106)38(24-45(70)94)78-46(95)26-77-51(100)32(5)68)62(111)86-41(28-92)63(112)90-23-11-15-43(90)60(109)85-40(27-91)59(108)83-37(17-19-47(96)97)54(103)84-39(25-48(98)99)58(107)81-35(14-10-22-76-66(73)74)52(101)79-34(13-9-21-75-65(71)72)53(102)82-36(16-18-44(69)93)55(104)87-42(29-115)64(113)114;3-2(4,5)1(6)7/h30-43,49-50,91-92,115H,6-29,67-68H2,1-5H3,(H2,69,93)(H2,70,94)(H,77,100)(H,78,95)(H,79,101)(H,80,106)(H,81,107)(H,82,102)(H,83,108)(H,84,103)(H,85,109)(H,86,111)(H,87,104)(H,88,105)(H,89,110)(H,96,97)(H,98,99)(H,113,114)(H4,71,72,75)(H4,73,74,76);(H,6,7)/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,49-,50-;/m0./s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

(4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1773.87 g/mol, XLogP of -11.69, 56 rotatable bonds, 28 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 165437309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).