(E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoic acid

C67H121N11O16 — CID 87180781

About (E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoic acid

(E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoic acid (PubChem CID 87180781) has the molecular formula C67H121N11O16 and a molecular weight of 1336.77 g/mol. Its IUPAC name is (E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoic acid.

Molecular Properties

• Compound Name: (E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoic acid
• PubChem CID: 87180781
• Molecular Formula: C67H121N11O16
• Molecular Weight: 1336.77 g/mol
• Exact Mass: 1335.90
• IUPAC Name: (E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoic acid
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O
• InChI: InChI=1S/C67H121N11O16/c1-27-28-29-42(14)55(81)54(65(91)92)78(26)64(90)53(41(12)13)77(25)62(88)47(31-37(4)5)71-59(85)50(34-40(10)11)75(23)60(86)44(16)69-56(82)43(15)68-57(83)49(33-39(8)9)76(24)61(87)46(30-36(2)3)70-58(84)48(32-38(6)7)74(22)51(80)35-73(21)63(89)52(45(17)79)72-66(93)94-67(18,19)20/h27-28,36-50,52-55,79,81H,29-35H2,1-26H3,(H,68,83)(H,69,82)(H,70,84)(H,71,85)(H,72,93)(H,91,92)/b28-27+/t42-,43+,44-,45-,46+,47+,48+,49+,50+,52+,53+,54+,55-/m1/s1
• InChIKey: IATUDQYKOZPMSS-XLXOYUBASA-N
• XLogP: 3.77
• TPSA: 354.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1336.77
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoic acid?

The IUPAC name of (E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoic acid (CID 87180781) is (E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoic acid.

What is the SMILES notation for (E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoic acid?

The canonical SMILES for (E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoic acid is C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O.

What is the InChIKey of (E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoic acid?

The InChIKey is IATUDQYKOZPMSS-XLXOYUBASA-N. The full InChI is InChI=1S/C67H121N11O16/c1-27-28-29-42(14)55(81)54(65(91)92)78(26)64(90)53(41(12)13)77(25)62(88)47(31-37(4)5)71-59(85)50(34-40(10)11)75(23)60(86)44(16)69-56(82)43(15)68-57(83)49(33-39(8)9)76(24)61(87)46(30-36(2)3)70-58(84)48(32-38(6)7)74(22)51(80)35-73(21)63(89)52(45(17)79)72-66(93)94-67(18,19)20/h27-28,36-50,52-55,79,81H,29-35H2,1-26H3,(H,68,83)(H,69,82)(H,70,84)(H,71,85)(H,72,93)(H,91,92)/b28-27+/t42-,43+,44-,45-,46+,47+,48+,49+,50+,52+,53+,54+,55-/m1/s1.

What are the key properties of (E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoic acid?

(E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoic acid has a molecular weight of 1336.77 g/mol, XLogP of 3.77, 38 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoic acid is sourced from PubChem (CID 87180781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).