(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-3-cyclobutyl-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-3-cyclobutyl-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-3-cyclobutyl-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 137331476) has the molecular formula C79H113FN18O21 and a molecular weight of 1669.88 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-3-cyclobutyl-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name	(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-3-cyclobutyl-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID	137331476
Molecular Formula	C79H113FN18O21
Molecular Weight	1669.88 g/mol
Exact Mass	1668.83
IUPAC Name	(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-3-cyclobutyl-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES	CC(=O)N[C@@H](CC(C)C)C(=O)NC(C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCC1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChI	InChI=1S/C79H113FN18O21/c1-41(2)33-57(87-45(6)102)75(115)97-65(43(4)100)78(118)95-59(35-48-18-23-50(80)24-19-48)73(113)91-56(29-31-64(105)106)71(111)94-61(37-51-38-84-40-85-51)74(114)93-58(36-49-20-25-52(103)26-21-49)72(112)90-54(27-22-46-13-8-7-9-14-46)69(109)86-42(3)68(108)89-55(28-30-63(82)104)70(110)92-60(34-47-15-12-16-47)76(116)98-66(44(5)101)79(119)96-62(39-99)77(117)88-53(67(83)107)17-10-11-32-81/h7-9,13-14,18-21,23-26,38,40-44,47,53-62,65-66,99-101,103H,10-12,15-17,22,27-37,39,81H2,1-6H3,(H2,82,104)(H2,83,107)(H,84,85)(H,86,109)(H,87,102)(H,88,117)(H,89,108)(H,90,112)(H,91,113)(H,92,110)(H,93,114)(H,94,111)(H,95,118)(H,96,119)(H,97,115)(H,98,116)(H,105,106)/t42-,43+,44+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,65?,66-/m0/s1
InChIKey	ZRRYQFLMDCCZTI-NHCDWFKKSA-N
XLogP	-4.01
TPSA	637.40 Å²
H-Bond Donors	22
H-Bond Acceptors	22
Rotatable Bonds	52
Heavy Atoms	119
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1669.88
LogP ≤ 5	-4.01
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-3-cyclobutyl-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-3-cyclobutyl-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-3-cyclobutyl-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 137331476) is (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-3-cyclobutyl-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-3-cyclobutyl-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-3-cyclobutyl-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CC(C)C)C(=O)NC(C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCC1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-3-cyclobutyl-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is ZRRYQFLMDCCZTI-NHCDWFKKSA-N. The full InChI is InChI=1S/C79H113FN18O21/c1-41(2)33-57(87-45(6)102)75(115)97-65(43(4)100)78(118)95-59(35-48-18-23-50(80)24-19-48)73(113)91-56(29-31-64(105)106)71(111)94-61(37-51-38-84-40-85-51)74(114)93-58(36-49-20-25-52(103)26-21-49)72(112)90-54(27-22-46-13-8-7-9-14-46)69(109)86-42(3)68(108)89-55(28-30-63(82)104)70(110)92-60(34-47-15-12-16-47)76(116)98-66(44(5)101)79(119)96-62(39-99)77(117)88-53(67(83)107)17-10-11-32-81/h7-9,13-14,18-21,23-26,38,40-44,47,53-62,65-66,99-101,103H,10-12,15-17,22,27-37,39,81H2,1-6H3,(H2,82,104)(H2,83,107)(H,84,85)(H,86,109)(H,87,102)(H,88,117)(H,89,108)(H,90,112)(H,91,113)(H,92,110)(H,93,114)(H,94,111)(H,95,118)(H,96,119)(H,97,115)(H,98,116)(H,105,106)/t42-,43+,44+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,65?,66-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-3-cyclobutyl-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-3-cyclobutyl-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 137331476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).