(2S)-1-[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-5-amino-4,5-dihydroxy-2-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3,4-dihydroxy-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(4-hydroxy-3-sulfooxyphenyl)-5-oxopentanoyl]amino]-3-hydroxy-5-oxopentanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid

C56H73N9O24S — CID 142218273

IUPAC(2S)-1-[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-5-amino-4,5-dihydroxy-2-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3,4-dihydroxy-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(4-hydroxy-3-sulfooxyphenyl)-5-oxopentanoyl]amino]-3-hydroxy-5-oxopentanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
SMILESCCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@@H](CC(O)C(N)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CC(C)C(O)[C@H]4C(=O)O)C(O)CC(N)=O)[C@H](O)C(O)(C(=O)[C@@H]4C[C@@H](O)CN4)c4ccc(O)c(OS(=O)(=O)O)c4)[C@@H](C)O)cc3)no2)cc1
InChIInChI=1S/C56H73N9O24S/c1-4-5-6-17-87-32-14-11-28(12-15-32)39-21-33(64-88-39)27-7-9-29(10-8-27)50(76)60-35(20-38(70)49(58)75)51(77)61-42(26(3)66)52(78)63-44(53(79)62-43(37(69)22-41(57)71)54(80)65-24-25(2)46(72)45(65)55(81)82)48(74)56(83,47(73)34-19-31(67)23-59-34)30-13-16-36(68)40(18-30)89-90(84,85)86/h7-16,18,21,25-26,31,34-35,37-38,42-46,48-49,59,66-70,72,74-75,83H,4-6,17,19-20,22-24,58H2,1-3H3,(H2,57,71)(H,60,76)(H,61,77)(H,62,79)(H,63,78)(H,81,82)(H,84,85,86)/t25?,26-,31-,34+,35+,37?,38?,42+,43+,44+,45+,46?,48+,49?,56?/m1/s1
InChIKeyKBVRUQFIJBWBCW-JFEXNWTCSA-N
MW1288.31 g/mol
LogP-4.50
Rot. Bonds31

About (2S)-1-[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-5-amino-4,5-dihydroxy-2-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3,4-dihydroxy-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(4-hydroxy-3-sulfooxyphenyl)-5-oxopentanoyl]amino]-3-hydroxy-5-oxopentanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-5-amino-4,5-dihydroxy-2-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3,4-dihydroxy-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(4-hydroxy-3-sulfooxyphenyl)-5-oxopentanoyl]amino]-3-hydroxy-5-oxopentanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid (PubChem CID 142218273) has the molecular formula C56H73N9O24S and a molecular weight of 1288.31 g/mol. Its IUPAC name is (2S)-1-[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-5-amino-4,5-dihydroxy-2-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3,4-dihydroxy-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(4-hydroxy-3-sulfooxyphenyl)-5-oxopentanoyl]amino]-3-hydroxy-5-oxopentanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-5-amino-4,5-dihydroxy-2-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3,4-dihydroxy-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(4-hydroxy-3-sulfooxyphenyl)-5-oxopentanoyl]amino]-3-hydroxy-5-oxopentanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
PubChem CID142218273
Molecular FormulaC56H73N9O24S
Molecular Weight1288.31 g/mol
Exact Mass1287.45
IUPAC Name(2S)-1-[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-5-amino-4,5-dihydroxy-2-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3,4-dihydroxy-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(4-hydroxy-3-sulfooxyphenyl)-5-oxopentanoyl]amino]-3-hydroxy-5-oxopentanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
SMILESCCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@@H](CC(O)C(N)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CC(C)C(O)[C@H]4C(=O)O)C(O)CC(N)=O)[C@H](O)C(O)(C(=O)[C@@H]4C[C@@H](O)CN4)c4ccc(O)c(OS(=O)(=O)O)c4)[C@@H](C)O)cc3)no2)cc1
InChIInChI=1S/C56H73N9O24S/c1-4-5-6-17-87-32-14-11-28(12-15-32)39-21-33(64-88-39)27-7-9-29(10-8-27)50(76)60-35(20-38(70)49(58)75)51(77)61-42(26(3)66)52(78)63-44(53(79)62-43(37(69)22-41(57)71)54(80)65-24-25(2)46(72)45(65)55(81)82)48(74)56(83,47(73)34-19-31(67)23-59-34)30-13-16-36(68)40(18-30)89-90(84,85)86/h7-16,18,21,25-26,31,34-35,37-38,42-46,48-49,59,66-70,72,74-75,83H,4-6,17,19-20,22-24,58H2,1-3H3,(H2,57,71)(H,60,76)(H,61,77)(H,62,79)(H,63,78)(H,81,82)(H,84,85,86)/t25?,26-,31-,34+,35+,37?,38?,42+,43+,44+,45+,46?,48+,49?,56?/m1/s1
InChIKeyKBVRUQFIJBWBCW-JFEXNWTCSA-N
XLogP-4.50
TPSA553.15 Ų
H-Bond Donors18
H-Bond Acceptors25
Rotatable Bonds31
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001288.31
LogP ≤ 5-4.50
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-5-amino-4,5-dihydroxy-2-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3,4-dihydroxy-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(4-hydroxy-3-sulfooxyphenyl)-5-oxopentanoyl]amino]-3-hydroxy-5-oxopentanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-5-amino-4,5-dihydroxy-2-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3,4-dihydroxy-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(4-hydroxy-3-sulfooxyphenyl)-5-oxopentanoyl]amino]-3-hydroxy-5-oxopentanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-5-amino-4,5-dihydroxy-2-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3,4-dihydroxy-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(4-hydroxy-3-sulfooxyphenyl)-5-oxopentanoyl]amino]-3-hydroxy-5-oxopentanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid (CID 142218273) is (2S)-1-[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-5-amino-4,5-dihydroxy-2-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3,4-dihydroxy-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(4-hydroxy-3-sulfooxyphenyl)-5-oxopentanoyl]amino]-3-hydroxy-5-oxopentanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-5-amino-4,5-dihydroxy-2-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3,4-dihydroxy-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(4-hydroxy-3-sulfooxyphenyl)-5-oxopentanoyl]amino]-3-hydroxy-5-oxopentanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-5-amino-4,5-dihydroxy-2-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3,4-dihydroxy-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(4-hydroxy-3-sulfooxyphenyl)-5-oxopentanoyl]amino]-3-hydroxy-5-oxopentanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid is CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@@H](CC(O)C(N)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CC(C)C(O)[C@H]4C(=O)O)C(O)CC(N)=O)[C@H](O)C(O)(C(=O)[C@@H]4C[C@@H](O)CN4)c4ccc(O)c(OS(=O)(=O)O)c4)[C@@H](C)O)cc3)no2)cc1.
What is the InChIKey of (2S)-1-[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-5-amino-4,5-dihydroxy-2-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3,4-dihydroxy-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(4-hydroxy-3-sulfooxyphenyl)-5-oxopentanoyl]amino]-3-hydroxy-5-oxopentanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid?
The InChIKey is KBVRUQFIJBWBCW-JFEXNWTCSA-N. The full InChI is InChI=1S/C56H73N9O24S/c1-4-5-6-17-87-32-14-11-28(12-15-32)39-21-33(64-88-39)27-7-9-29(10-8-27)50(76)60-35(20-38(70)49(58)75)51(77)61-42(26(3)66)52(78)63-44(53(79)62-43(37(69)22-41(57)71)54(80)65-24-25(2)46(72)45(65)55(81)82)48(74)56(83,47(73)34-19-31(67)23-59-34)30-13-16-36(68)40(18-30)89-90(84,85)86/h7-16,18,21,25-26,31,34-35,37-38,42-46,48-49,59,66-70,72,74-75,83H,4-6,17,19-20,22-24,58H2,1-3H3,(H2,57,71)(H,60,76)(H,61,77)(H,62,79)(H,63,78)(H,81,82)(H,84,85,86)/t25?,26-,31-,34+,35+,37?,38?,42+,43+,44+,45+,46?,48+,49?,56?/m1/s1.
What are the key properties of (2S)-1-[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-5-amino-4,5-dihydroxy-2-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3,4-dihydroxy-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(4-hydroxy-3-sulfooxyphenyl)-5-oxopentanoyl]amino]-3-hydroxy-5-oxopentanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-5-amino-4,5-dihydroxy-2-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3,4-dihydroxy-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(4-hydroxy-3-sulfooxyphenyl)-5-oxopentanoyl]amino]-3-hydroxy-5-oxopentanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid has a molecular weight of 1288.31 g/mol, XLogP of -4.50, 31 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-5-amino-4,5-dihydroxy-2-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3,4-dihydroxy-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(4-hydroxy-3-sulfooxyphenyl)-5-oxopentanoyl]amino]-3-hydroxy-5-oxopentanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 142218273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).