(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-methyl-1-oxohept-6-en-2-yl]amino]-3-cyclobutyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxononan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2-methyldec-9-enoyl]amino]-5-oxopentanoic acid

C109H148F2N18O26S — CID 137331446

About (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-methyl-1-oxohept-6-en-2-yl]amino]-3-cyclobutyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxononan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2-methyldec-9-enoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-methyl-1-oxohept-6-en-2-yl]amino]-3-cyclobutyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxononan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2-methyldec-9-enoyl]amino]-5-oxopentanoic acid (PubChem CID 137331446) has the molecular formula C109H148F2N18O26S and a molecular weight of 2196.55 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-methyl-1-oxohept-6-en-2-yl]amino]-3-cyclobutyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxononan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2-methyldec-9-enoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-methyl-1-oxohept-6-en-2-yl]amino]-3-cyclobutyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxononan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2-methyldec-9-enoyl]amino]-5-oxopentanoic acid
• PubChem CID: 137331446
• Molecular Formula: C109H148F2N18O26S
• Molecular Weight: 2196.55 g/mol
• Exact Mass: 2195.05
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-methyl-1-oxohept-6-en-2-yl]amino]-3-cyclobutyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxononan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2-methyldec-9-enoyl]amino]-5-oxopentanoic acid
• SMILES: C=CCCCCCC[C@@](C)(NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCC1)C(=O)N[C@@](C)(CCCC=C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O
• InChI: InChI=1S/C109H148F2N18O26S/c1-12-15-18-20-22-25-48-108(11,129-101(149)83(54-66-32-41-75(110)76(111)51-66)124-102(150)90(63(9)131)127-98(146)80(50-59(4)5)119-88(136)46-49-114-106(156)118-67-33-38-72-71(55-67)103(151)155-109(72)73-39-36-69(133)56-85(73)154-86-57-70(134)37-40-74(86)109)104(152)125-79(43-45-89(137)138)96(144)122-81(53-65-30-34-68(132)35-31-65)97(145)121-77(29-23-21-19-16-13-2)94(142)116-62(8)93(141)120-78(42-44-87(112)135)95(143)123-82(52-64-27-26-28-64)100(148)128-107(10,47-24-17-14-3)105(153)126-84(58-130)99(147)117-61(7)92(140)115-60(6)91(113)139/h12,14,30-41,51,55-57,59-64,77-84,90,130-134H,1,3,13,15-29,42-50,52-54,58H2,2,4-11H3,(H2,112,135)(H2,113,139)(H,115,140)(H,116,142)(H,117,147)(H,119,136)(H,120,141)(H,121,145)(H,122,144)(H,123,143)(H,124,150)(H,125,152)(H,126,153)(H,127,146)(H,128,148)(H,129,149)(H,137,138)(H2,114,118,156)/t60-,61-,62-,63+,77-,78-,79-,80-,81-,82-,83-,84-,90-,107-,108+/m0/s1
• InChIKey: BVVQVJFBTJDICY-CDVYGIMPSA-N
• XLogP: 4.91
• TPSA: 691.62 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 26
• Rotatable Bonds: 65
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2196.55
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-methyl-1-oxohept-6-en-2-yl]amino]-3-cyclobutyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxononan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2-methyldec-9-enoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-methyl-1-oxohept-6-en-2-yl]amino]-3-cyclobutyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxononan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2-methyldec-9-enoyl]amino]-5-oxopentanoic acid (CID 137331446) is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-methyl-1-oxohept-6-en-2-yl]amino]-3-cyclobutyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxononan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2-methyldec-9-enoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-methyl-1-oxohept-6-en-2-yl]amino]-3-cyclobutyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxononan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2-methyldec-9-enoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-methyl-1-oxohept-6-en-2-yl]amino]-3-cyclobutyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxononan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2-methyldec-9-enoyl]amino]-5-oxopentanoic acid is C=CCCCCCC[C@@](C)(NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCC1)C(=O)N[C@@](C)(CCCC=C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-methyl-1-oxohept-6-en-2-yl]amino]-3-cyclobutyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxononan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2-methyldec-9-enoyl]amino]-5-oxopentanoic acid?

The InChIKey is BVVQVJFBTJDICY-CDVYGIMPSA-N. The full InChI is InChI=1S/C109H148F2N18O26S/c1-12-15-18-20-22-25-48-108(11,129-101(149)83(54-66-32-41-75(110)76(111)51-66)124-102(150)90(63(9)131)127-98(146)80(50-59(4)5)119-88(136)46-49-114-106(156)118-67-33-38-72-71(55-67)103(151)155-109(72)73-39-36-69(133)56-85(73)154-86-57-70(134)37-40-74(86)109)104(152)125-79(43-45-89(137)138)96(144)122-81(53-65-30-34-68(132)35-31-65)97(145)121-77(29-23-21-19-16-13-2)94(142)116-62(8)93(141)120-78(42-44-87(112)135)95(143)123-82(52-64-27-26-28-64)100(148)128-107(10,47-24-17-14-3)105(153)126-84(58-130)99(147)117-61(7)92(140)115-60(6)91(113)139/h12,14,30-41,51,55-57,59-64,77-84,90,130-134H,1,3,13,15-29,42-50,52-54,58H2,2,4-11H3,(H2,112,135)(H2,113,139)(H,115,140)(H,116,142)(H,117,147)(H,119,136)(H,120,141)(H,121,145)(H,122,144)(H,123,143)(H,124,150)(H,125,152)(H,126,153)(H,127,146)(H,128,148)(H,129,149)(H,137,138)(H2,114,118,156)/t60-,61-,62-,63+,77-,78-,79-,80-,81-,82-,83-,84-,90-,107-,108+/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-methyl-1-oxohept-6-en-2-yl]amino]-3-cyclobutyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxononan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2-methyldec-9-enoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-methyl-1-oxohept-6-en-2-yl]amino]-3-cyclobutyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxononan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2-methyldec-9-enoyl]amino]-5-oxopentanoic acid has a molecular weight of 2196.55 g/mol, XLogP of 4.91, 65 rotatable bonds, 24 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-methyl-1-oxohept-6-en-2-yl]amino]-3-cyclobutyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxononan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2-methyldec-9-enoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 137331446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).