(2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R,6S)-7-amino-6-[N-[(2S)-2-[[(2S)-2-amino-3-trimethylsilylpropanoyl]amino]-4,4-dimethylpentanoyl]-2-(dimethylamino)anilino]-3-hydroxy-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

C66H117N17O19Si — CID 87619212

About (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R,6S)-7-amino-6-[N-[(2S)-2-[[(2S)-2-amino-3-trimethylsilylpropanoyl]amino]-4,4-dimethylpentanoyl]-2-(dimethylamino)anilino]-3-hydroxy-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R,6S)-7-amino-6-[N-[(2S)-2-[[(2S)-2-amino-3-trimethylsilylpropanoyl]amino]-4,4-dimethylpentanoyl]-2-(dimethylamino)anilino]-3-hydroxy-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 87619212) has the molecular formula C66H117N17O19Si and a molecular weight of 1480.85 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R,6S)-7-amino-6-[N-[(2S)-2-[[(2S)-2-amino-3-trimethylsilylpropanoyl]amino]-4,4-dimethylpentanoyl]-2-(dimethylamino)anilino]-3-hydroxy-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R,6S)-7-amino-6-[N-[(2S)-2-[[(2S)-2-amino-3-trimethylsilylpropanoyl]amino]-4,4-dimethylpentanoyl]-2-(dimethylamino)anilino]-3-hydroxy-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 87619212
• Molecular Formula: C66H117N17O19Si
• Molecular Weight: 1480.85 g/mol
• Exact Mass: 1479.85
• IUPAC Name: (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R,6S)-7-amino-6-[N-[(2S)-2-[[(2S)-2-amino-3-trimethylsilylpropanoyl]amino]-4,4-dimethylpentanoyl]-2-(dimethylamino)anilino]-3-hydroxy-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoic 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](NC(=O)OC(C)(C)C)[C@H](O)C(C)(C)C(=O)[C@H](CN)N(C(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](N)C[Si](C)(C)C)c1ccccc1N(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](O)C(N)=O)[C@H](C)O
• InChI: InChI=1S/C66H117N17O19Si/c1-19-34(4)45(57(95)80-46(35(5)85)56(94)73-30-44(86)78-47(49(87)52(69)90)58(96)77-40(31-84)61(99)100)79-54(92)37(23-22-26-72-62(70)71)74-55(93)38(27-33(2)3)75-59(97)48(81-63(101)102-65(9,10)11)51(89)66(12,13)50(88)43(29-67)83(42-25-21-20-24-41(42)82(14)15)60(98)39(28-64(6,7)8)76-53(91)36(68)32-103(16,17)18/h20-21,24-25,33-40,43,45-49,51,84-85,87,89H,19,22-23,26-32,67-68H2,1-18H3,(H2,69,90)(H,73,94)(H,74,93)(H,75,97)(H,76,91)(H,77,96)(H,78,86)(H,79,92)(H,80,95)(H,81,101)(H,99,100)(H4,70,71,72)/t34-,35-,36+,37+,38-,39-,40-,43-,45-,46-,47-,48-,49-,51-/m0/s1
• InChIKey: UJFYBYRCOAJKOZ-JNXMGGHXSA-N
• XLogP: -3.68
• TPSA: 589.50 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 22
• Rotatable Bonds: 42
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1480.85
LogP ≤ 5	-3.68
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R,6S)-7-amino-6-[N-[(2S)-2-[[(2S)-2-amino-3-trimethylsilylpropanoyl]amino]-4,4-dimethylpentanoyl]-2-(dimethylamino)anilino]-3-hydroxy-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R,6S)-7-amino-6-[N-[(2S)-2-[[(2S)-2-amino-3-trimethylsilylpropanoyl]amino]-4,4-dimethylpentanoyl]-2-(dimethylamino)anilino]-3-hydroxy-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (CID 87619212) is (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R,6S)-7-amino-6-[N-[(2S)-2-[[(2S)-2-amino-3-trimethylsilylpropanoyl]amino]-4,4-dimethylpentanoyl]-2-(dimethylamino)anilino]-3-hydroxy-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R,6S)-7-amino-6-[N-[(2S)-2-[[(2S)-2-amino-3-trimethylsilylpropanoyl]amino]-4,4-dimethylpentanoyl]-2-(dimethylamino)anilino]-3-hydroxy-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R,6S)-7-amino-6-[N-[(2S)-2-[[(2S)-2-amino-3-trimethylsilylpropanoyl]amino]-4,4-dimethylpentanoyl]-2-(dimethylamino)anilino]-3-hydroxy-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoic 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](NC(=O)OC(C)(C)C)[C@H](O)C(C)(C)C(=O)[C@H](CN)N(C(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](N)C[Si](C)(C)C)c1ccccc1N(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](O)C(N)=O)[C@H](C)O.

What is the InChIKey of (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R,6S)-7-amino-6-[N-[(2S)-2-[[(2S)-2-amino-3-trimethylsilylpropanoyl]amino]-4,4-dimethylpentanoyl]-2-(dimethylamino)anilino]-3-hydroxy-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is UJFYBYRCOAJKOZ-JNXMGGHXSA-N. The full InChI is InChI=1S/C66H117N17O19Si/c1-19-34(4)45(57(95)80-46(35(5)85)56(94)73-30-44(86)78-47(49(87)52(69)90)58(96)77-40(31-84)61(99)100)79-54(92)37(23-22-26-72-62(70)71)74-55(93)38(27-33(2)3)75-59(97)48(81-63(101)102-65(9,10)11)51(89)66(12,13)50(88)43(29-67)83(42-25-21-20-24-41(42)82(14)15)60(98)39(28-64(6,7)8)76-53(91)36(68)32-103(16,17)18/h20-21,24-25,33-40,43,45-49,51,84-85,87,89H,19,22-23,26-32,67-68H2,1-18H3,(H2,69,90)(H,73,94)(H,74,93)(H,75,97)(H,76,91)(H,77,96)(H,78,86)(H,79,92)(H,80,95)(H,81,101)(H,99,100)(H4,70,71,72)/t34-,35-,36+,37+,38-,39-,40-,43-,45-,46-,47-,48-,49-,51-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R,6S)-7-amino-6-[N-[(2S)-2-[[(2S)-2-amino-3-trimethylsilylpropanoyl]amino]-4,4-dimethylpentanoyl]-2-(dimethylamino)anilino]-3-hydroxy-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R,6S)-7-amino-6-[N-[(2S)-2-[[(2S)-2-amino-3-trimethylsilylpropanoyl]amino]-4,4-dimethylpentanoyl]-2-(dimethylamino)anilino]-3-hydroxy-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 1480.85 g/mol, XLogP of -3.68, 42 rotatable bonds, 19 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R,6S)-7-amino-6-[N-[(2S)-2-[[(2S)-2-amino-3-trimethylsilylpropanoyl]amino]-4,4-dimethylpentanoyl]-2-(dimethylamino)anilino]-3-hydroxy-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 87619212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).