(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

C69H121N11O18S — CID 87378725

About (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 87378725) has the molecular formula C69H121N11O18S and a molecular weight of 1424.85 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
• PubChem CID: 87378725
• Molecular Formula: C69H121N11O18S
• Molecular Weight: 1424.85 g/mol
• Exact Mass: 1423.86
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
• SMILES: CCC(C)[C@H](NC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)OC(C)(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)O)[C@H](C)OC(C)(C)C
• InChI: InChI=1S/C69H121N11O18S/c1-27-38(4)50(59(86)78-51(42(8)95-66(16,17)18)58(85)72-34-49(81)73-47(35-93-64(10,11)12)57(84)76-48(61(88)89)36-94-65(13,14)15)77-55(82)45(29-28-32-71-62(70)80-99(91,92)54-40(6)39(5)53-44(41(54)7)30-31-69(25,26)97-53)74-56(83)46(33-37(2)3)75-60(87)52(43(9)96-67(19,20)21)79-63(90)98-68(22,23)24/h37-38,42-43,45-48,50-52H,27-36H2,1-26H3,(H,72,85)(H,73,81)(H,74,83)(H,75,87)(H,76,84)(H,77,82)(H,78,86)(H,79,90)(H,88,89)(H3,70,71,80)/t38?,42-,43?,45+,46-,47-,48-,50-,51-,52-/m0/s1
• InChIKey: HKNUDGYYXLWOFB-CRSMFQMVSA-N
• XLogP: 5.22
• TPSA: 410.03 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1424.85
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

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-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 87378725) is (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is CCC(C)[C@H](NC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)OC(C)(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)O)[C@H](C)OC(C)(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?

The InChIKey is HKNUDGYYXLWOFB-CRSMFQMVSA-N. The full InChI is InChI=1S/C69H121N11O18S/c1-27-38(4)50(59(86)78-51(42(8)95-66(16,17)18)58(85)72-34-49(81)73-47(35-93-64(10,11)12)57(84)76-48(61(88)89)36-94-65(13,14)15)77-55(82)45(29-28-32-71-62(70)80-99(91,92)54-40(6)39(5)53-44(41(54)7)30-31-69(25,26)97-53)74-56(83)46(33-37(2)3)75-60(87)52(43(9)96-67(19,20)21)79-63(90)98-68(22,23)24/h37-38,42-43,45-48,50-52H,27-36H2,1-26H3,(H,72,85)(H,73,81)(H,74,83)(H,75,87)(H,76,84)(H,77,82)(H,78,86)(H,79,90)(H,88,89)(H3,70,71,80)/t38?,42-,43?,45+,46-,47-,48-,50-,51-,52-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?

(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 1424.85 g/mol, XLogP of 5.22, 34 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 87378725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).