5-[[1-[[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[1-[[1-[2-[[1-[[1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[(5Z)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid — IUPAC name, SMILES, InChIKey & properties

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

About 5-[[1-[[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[1-[[1-[2-[[1-[[1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[(5Z)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid

5-[[1-[[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[1-[[1-[2-[[1-[[1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[(5Z)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 91243859) has the molecular formula C98H157N23O34 and a molecular weight of 2201.46 g/mol. Its IUPAC name is 5-[[1-[[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[1-[[1-[2-[[1-[[1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[(5Z)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name	5-[[1-[[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[1-[[1-[2-[[1-[[1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[(5Z)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
PubChem CID	91243859
Molecular Formula	C98H157N23O34
Molecular Weight	2201.46 g/mol
Exact Mass	2200.13
IUPAC Name	5-[[1-[[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[1-[[1-[2-[[1-[[1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[(5Z)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
SMILES	[H]/N=C(\N)NCCCC(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CCC/C(C)=N\OCCCCCCNC(=O)C(CC)CC(C)C(N)=O)C(C)C)C(C)O[C@H]1O[C@@H](CO)[C@H](O)C(O[C@@H]2O[C@@H](CO)[C@H](O)C(O)C2O)C1NC(C)=O)C(C)O)C(=O)N1CCCC1C(=O)NC(C)C
InChI	InChI=1S/C98H157N23O34/c1-12-57(38-50(6)82(99)137)83(138)103-33-18-13-14-19-37-151-119-51(7)24-20-30-69(127)110-61(39-56-25-16-15-17-26-56)86(141)111-59(31-32-71(129)130)85(140)113-62(40-58-42-102-47-106-58)84(139)105-43-70(128)116-73(48(2)3)91(146)118-75(54(10)152-96-76(109-55(11)126)81(78(134)68(46-124)153-96)155-97-80(136)79(135)77(133)67(45-123)154-97)93(148)115-64(44-122)88(143)108-52(8)94(149)120-35-22-29-66(120)90(145)114-63(41-72(131)132)87(142)117-74(53(9)125)92(147)112-60(27-21-34-104-98(100)101)95(150)121-36-23-28-65(121)89(144)107-49(4)5/h15-17,25-26,42,47-50,52-54,57,59-68,73-81,96-97,122-125,133-136H,12-14,18-24,27-41,43-46H2,1-11H3,(H2,99,137)(H,102,106)(H,103,138)(H,105,139)(H,107,144)(H,108,143)(H,109,126)(H,110,127)(H,111,141)(H,112,147)(H,113,140)(H,114,145)(H,115,148)(H,116,128)(H,117,142)(H,118,146)(H,129,130)(H,131,132)(H4,100,101,104)/b119-51-/t50?,52?,53?,54?,57?,59?,60?,61?,62?,63?,64?,65?,66?,67-,68-,73?,74?,75?,76?,77-,78-,79?,80?,81?,96-,97-/m0/s1
InChIKey	HNAJPCOMBUDMKT-QNUKDUCFSA-N
XLogP	-8.73
TPSA	876.64 Å²
H-Bond Donors	29
H-Bond Acceptors	35
Rotatable Bonds	66
Heavy Atoms	155
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2201.46
LogP ≤ 5	-8.73
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	35

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[[1-[[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[1-[[1-[2-[[1-[[1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[(5Z)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[1-[[1-[2-[[1-[[1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[(5Z)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[1-[[1-[2-[[1-[[1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[(5Z)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (CID 91243859) is 5-[[1-[[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[1-[[1-[2-[[1-[[1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[(5Z)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[1-[[1-[2-[[1-[[1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[(5Z)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-[[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[1-[[1-[2-[[1-[[1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[(5Z)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCCC(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CCC/C(C)=N\OCCCCCCNC(=O)C(CC)CC(C)C(N)=O)C(C)C)C(C)O[C@H]1O[C@@H](CO)[C@H](O)C(O[C@@H]2O[C@@H](CO)[C@H](O)C(O)C2O)C1NC(C)=O)C(C)O)C(=O)N1CCCC1C(=O)NC(C)C.

What is the InChIKey of 5-[[1-[[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[1-[[1-[2-[[1-[[1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[(5Z)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is HNAJPCOMBUDMKT-QNUKDUCFSA-N. The full InChI is InChI=1S/C98H157N23O34/c1-12-57(38-50(6)82(99)137)83(138)103-33-18-13-14-19-37-151-119-51(7)24-20-30-69(127)110-61(39-56-25-16-15-17-26-56)86(141)111-59(31-32-71(129)130)85(140)113-62(40-58-42-102-47-106-58)84(139)105-43-70(128)116-73(48(2)3)91(146)118-75(54(10)152-96-76(109-55(11)126)81(78(134)68(46-124)153-96)155-97-80(136)79(135)77(133)67(45-123)154-97)93(148)115-64(44-122)88(143)108-52(8)94(149)120-35-22-29-66(120)90(145)114-63(41-72(131)132)87(142)117-74(53(9)125)92(147)112-60(27-21-34-104-98(100)101)95(150)121-36-23-28-65(121)89(144)107-49(4)5/h15-17,25-26,42,47-50,52-54,57,59-68,73-81,96-97,122-125,133-136H,12-14,18-24,27-41,43-46H2,1-11H3,(H2,99,137)(H,102,106)(H,103,138)(H,105,139)(H,107,144)(H,108,143)(H,109,126)(H,110,127)(H,111,141)(H,112,147)(H,113,140)(H,114,145)(H,115,148)(H,116,128)(H,117,142)(H,118,146)(H,129,130)(H,131,132)(H4,100,101,104)/b119-51-/t50?,52?,53?,54?,57?,59?,60?,61?,62?,63?,64?,65?,66?,67-,68-,73?,74?,75?,76?,77-,78-,79?,80?,81?,96-,97-/m0/s1.

What are the key properties of 5-[[1-[[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[1-[[1-[2-[[1-[[1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[(5Z)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

Where does this data come from?

All data for 5-[[1-[[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[1-[[1-[2-[[1-[[1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[(5Z)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 91243859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).