(4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[2-[[(2R,5R,6S)-5-[(2-aminoacetyl)amino]-2,6-dimethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

C73H116F3N17O29 — CID 56590693

About (4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[2-[[(2R,5R,6S)-5-[(2-aminoacetyl)amino]-2,6-dimethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

(4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[2-[[(2R,5R,6S)-5-[(2-aminoacetyl)amino]-2,6-dimethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 56590693) has the molecular formula C73H116F3N17O29 and a molecular weight of 1752.81 g/mol. Its IUPAC name is (4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[2-[[(2R,5R,6S)-5-[(2-aminoacetyl)amino]-2,6-dimethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[2-[[(2R,5R,6S)-5-[(2-aminoacetyl)amino]-2,6-dimethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 56590693
• Molecular Formula: C73H116F3N17O29
• Molecular Weight: 1752.81 g/mol
• Exact Mass: 1751.81
• IUPAC Name: (4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[2-[[(2R,5R,6S)-5-[(2-aminoacetyl)amino]-2,6-dimethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC[C@H](C)[C@@H](CC[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)CN.O=C(O)C(F)(F)F
• InChI: InChI=1S/C71H115N17O27.C2HF3O2/c1-5-36(2)41(80-51(92)30-74)18-16-37(3)62(104)76-31-54(95)83-47(28-39-12-7-6-8-13-39)68(110)85-43(19-17-40(29-73)114-71-61(103)60(102)59(101)49(35-89)115-71)64(106)78-33-52(93)81-45(21-24-56(97)98)66(108)84-44(20-23-50(75)91)65(107)79-34-55(96)88-27-11-15-48(88)69(111)86-42(14-9-10-26-72)63(105)77-32-53(94)82-46(22-25-57(99)100)67(109)87-58(38(4)90)70(112)113;3-2(4,5)1(6)7/h6-8,12-13,36-38,40-49,58-61,71,89-90,101-103H,5,9-11,14-35,72-74H2,1-4H3,(H2,75,91)(H,76,104)(H,77,105)(H,78,106)(H,79,107)(H,80,92)(H,81,93)(H,82,94)(H,83,95)(H,84,108)(H,85,110)(H,86,111)(H,87,109)(H,97,98)(H,99,100)(H,112,113);(H,6,7)/t36-,37+,38+,40+,41+,42-,43?,44-,45-,46-,47-,48-,49+,58-,59-,60-,61+,71+;/m0./s1
• InChIKey: TUMCNCSHMRRCOG-MBQCMRHDSA-N
• XLogP: -8.87
• TPSA: 759.47 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 28
• Rotatable Bonds: 54
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1752.81
LogP ≤ 5	-8.87
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[2-[[(2R,5R,6S)-5-[(2-aminoacetyl)amino]-2,6-dimethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[2-[[(2R,5R,6S)-5-[(2-aminoacetyl)amino]-2,6-dimethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (CID 56590693) is (4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[2-[[(2R,5R,6S)-5-[(2-aminoacetyl)amino]-2,6-dimethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[2-[[(2R,5R,6S)-5-[(2-aminoacetyl)amino]-2,6-dimethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[2-[[(2R,5R,6S)-5-[(2-aminoacetyl)amino]-2,6-dimethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is CC[C@H](C)[C@@H](CC[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)CN.O=C(O)C(F)(F)F.

What is the InChIKey of (4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[2-[[(2R,5R,6S)-5-[(2-aminoacetyl)amino]-2,6-dimethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is TUMCNCSHMRRCOG-MBQCMRHDSA-N. The full InChI is InChI=1S/C71H115N17O27.C2HF3O2/c1-5-36(2)41(80-51(92)30-74)18-16-37(3)62(104)76-31-54(95)83-47(28-39-12-7-6-8-13-39)68(110)85-43(19-17-40(29-73)114-71-61(103)60(102)59(101)49(35-89)115-71)64(106)78-33-52(93)81-45(21-24-56(97)98)66(108)84-44(20-23-50(75)91)65(107)79-34-55(96)88-27-11-15-48(88)69(111)86-42(14-9-10-26-72)63(105)77-32-53(94)82-46(22-25-57(99)100)67(109)87-58(38(4)90)70(112)113;3-2(4,5)1(6)7/h6-8,12-13,36-38,40-49,58-61,71,89-90,101-103H,5,9-11,14-35,72-74H2,1-4H3,(H2,75,91)(H,76,104)(H,77,105)(H,78,106)(H,79,107)(H,80,92)(H,81,93)(H,82,94)(H,83,95)(H,84,108)(H,85,110)(H,86,111)(H,87,109)(H,97,98)(H,99,100)(H,112,113);(H,6,7)/t36-,37+,38+,40+,41+,42-,43?,44-,45-,46-,47-,48-,49+,58-,59-,60-,61+,71+;/m0./s1.

What are the key properties of (4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[2-[[(2R,5R,6S)-5-[(2-aminoacetyl)amino]-2,6-dimethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

(4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[2-[[(2R,5R,6S)-5-[(2-aminoacetyl)amino]-2,6-dimethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1752.81 g/mol, XLogP of -8.87, 54 rotatable bonds, 25 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[[(5R)-6-amino-2-[[(2S)-2-[[2-[[(2R,5R,6S)-5-[(2-aminoacetyl)amino]-2,6-dimethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56590693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).