5-amino-4-[[4-carboxy-2-[[1-[1-[2-[[2-[[1-[4-carboxy-2-[[1-[5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]piperidine-2-carbonyl]-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid

C77H93N13O25S — CID 56664188

IUPAC5-amino-4-[[4-carboxy-2-[[1-[1-[2-[[2-[[1-[4-carboxy-2-[[1-[5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]piperidine-2-carbonyl]-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid
SMILESCOc1ccc(/C=N\OC2CCN(C(=O)C3CCCCN3C(=O)C(C)NC(=O)C(NC(=O)C3CCCN3C(=O)C(CCC(=O)O)NC(=O)C3CCCN3C(=O)CCCCNC(=S)Nc3ccc4c(c3)C3(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc43)C(C)O)C2C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(N)=O)cc1O
InChIInChI=1S/C77H93N13O25S/c1-39(72(108)89-30-7-5-10-54(89)74(110)90-33-28-57(115-80-38-41-14-24-56(112-3)55(94)34-41)65(90)71(107)84-50(22-26-62(98)99)67(103)83-49(66(78)102)21-25-61(96)97)81-70(106)64(40(2)91)86-69(105)53-12-9-32-88(53)73(109)51(23-27-63(100)101)85-68(104)52-11-8-31-87(52)60(95)13-4-6-29-79-76(116)82-42-15-18-45-48(35-42)77(114-75(45)111)46-19-16-43(92)36-58(46)113-59-37-44(93)17-20-47(59)77/h14-20,24,34-40,49-54,57,64-65,91-94H,4-13,21-23,25-33H2,1-3H3,(H2,78,102)(H,81,106)(H,83,103)(H,84,107)(H,85,104)(H,86,105)(H,96,97)(H,98,99)(H,100,101)(H2,79,82,116)/b80-38-
InChIKeyAZJIJWKIROGNEA-TXQLIGRWSA-N
MW1632.72 g/mol
LogP1.12
Rot. Bonds34

About 5-amino-4-[[4-carboxy-2-[[1-[1-[2-[[2-[[1-[4-carboxy-2-[[1-[5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]piperidine-2-carbonyl]-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid

5-amino-4-[[4-carboxy-2-[[1-[1-[2-[[2-[[1-[4-carboxy-2-[[1-[5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]piperidine-2-carbonyl]-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 56664188) has the molecular formula C77H93N13O25S and a molecular weight of 1632.72 g/mol. Its IUPAC name is 5-amino-4-[[4-carboxy-2-[[1-[1-[2-[[2-[[1-[4-carboxy-2-[[1-[5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]piperidine-2-carbonyl]-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-4-[[4-carboxy-2-[[1-[1-[2-[[2-[[1-[4-carboxy-2-[[1-[5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]piperidine-2-carbonyl]-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid
PubChem CID56664188
Molecular FormulaC77H93N13O25S
Molecular Weight1632.72 g/mol
Exact Mass1631.61
IUPAC Name5-amino-4-[[4-carboxy-2-[[1-[1-[2-[[2-[[1-[4-carboxy-2-[[1-[5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]piperidine-2-carbonyl]-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid
SMILESCOc1ccc(/C=N\OC2CCN(C(=O)C3CCCCN3C(=O)C(C)NC(=O)C(NC(=O)C3CCCN3C(=O)C(CCC(=O)O)NC(=O)C3CCCN3C(=O)CCCCNC(=S)Nc3ccc4c(c3)C3(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc43)C(C)O)C2C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(N)=O)cc1O
InChIInChI=1S/C77H93N13O25S/c1-39(72(108)89-30-7-5-10-54(89)74(110)90-33-28-57(115-80-38-41-14-24-56(112-3)55(94)34-41)65(90)71(107)84-50(22-26-62(98)99)67(103)83-49(66(78)102)21-25-61(96)97)81-70(106)64(40(2)91)86-69(105)53-12-9-32-88(53)73(109)51(23-27-63(100)101)85-68(104)52-11-8-31-87(52)60(95)13-4-6-29-79-76(116)82-42-15-18-45-48(35-42)77(114-75(45)111)46-19-16-43(92)36-58(46)113-59-37-44(93)17-20-47(59)77/h14-20,24,34-40,49-54,57,64-65,91-94H,4-13,21-23,25-33H2,1-3H3,(H2,78,102)(H,81,106)(H,83,103)(H,84,107)(H,85,104)(H,86,105)(H,96,97)(H,98,99)(H,100,101)(H2,79,82,116)/b80-38-
InChIKeyAZJIJWKIROGNEA-TXQLIGRWSA-N
XLogP1.12
TPSA553.06 Ų
H-Bond Donors15
H-Bond Acceptors24
Rotatable Bonds34
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001632.72
LogP ≤ 51.12
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-amino-4-[[4-carboxy-2-[[1-[1-[2-[[2-[[1-[4-carboxy-2-[[1-[5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]piperidine-2-carbonyl]-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[7-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]heptanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 102033969
(2S)-N-[(2S)-1-[[(1R)-1-amino-2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-1-[(2S)-2-[(2,2-diaminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 126657993
(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
[(2R,3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate
CID 56680338
(4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[(2S)-2-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 24887207
(3S)-4-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-4-oxobutanoic acid
CID 168510227
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 10234316
(4S)-5-[(2S)-2-[(2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 101008924
(4S)-4-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 10010791
(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 46929374
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
CID 10176046
(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid
CID 11193937

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[4-carboxy-2-[[1-[1-[2-[[2-[[1-[4-carboxy-2-[[1-[5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]piperidine-2-carbonyl]-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-4-[[4-carboxy-2-[[1-[1-[2-[[2-[[1-[4-carboxy-2-[[1-[5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]piperidine-2-carbonyl]-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid (CID 56664188) is 5-amino-4-[[4-carboxy-2-[[1-[1-[2-[[2-[[1-[4-carboxy-2-[[1-[5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]piperidine-2-carbonyl]-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-4-[[4-carboxy-2-[[1-[1-[2-[[2-[[1-[4-carboxy-2-[[1-[5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]piperidine-2-carbonyl]-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-4-[[4-carboxy-2-[[1-[1-[2-[[2-[[1-[4-carboxy-2-[[1-[5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]piperidine-2-carbonyl]-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid is COc1ccc(/C=N\OC2CCN(C(=O)C3CCCCN3C(=O)C(C)NC(=O)C(NC(=O)C3CCCN3C(=O)C(CCC(=O)O)NC(=O)C3CCCN3C(=O)CCCCNC(=S)Nc3ccc4c(c3)C3(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc43)C(C)O)C2C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(N)=O)cc1O.
What is the InChIKey of 5-amino-4-[[4-carboxy-2-[[1-[1-[2-[[2-[[1-[4-carboxy-2-[[1-[5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]piperidine-2-carbonyl]-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid?
The InChIKey is AZJIJWKIROGNEA-TXQLIGRWSA-N. The full InChI is InChI=1S/C77H93N13O25S/c1-39(72(108)89-30-7-5-10-54(89)74(110)90-33-28-57(115-80-38-41-14-24-56(112-3)55(94)34-41)65(90)71(107)84-50(22-26-62(98)99)67(103)83-49(66(78)102)21-25-61(96)97)81-70(106)64(40(2)91)86-69(105)53-12-9-32-88(53)73(109)51(23-27-63(100)101)85-68(104)52-11-8-31-87(52)60(95)13-4-6-29-79-76(116)82-42-15-18-45-48(35-42)77(114-75(45)111)46-19-16-43(92)36-58(46)113-59-37-44(93)17-20-47(59)77/h14-20,24,34-40,49-54,57,64-65,91-94H,4-13,21-23,25-33H2,1-3H3,(H2,78,102)(H,81,106)(H,83,103)(H,84,107)(H,85,104)(H,86,105)(H,96,97)(H,98,99)(H,100,101)(H2,79,82,116)/b80-38-.
What are the key properties of 5-amino-4-[[4-carboxy-2-[[1-[1-[2-[[2-[[1-[4-carboxy-2-[[1-[5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]piperidine-2-carbonyl]-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid?
5-amino-4-[[4-carboxy-2-[[1-[1-[2-[[2-[[1-[4-carboxy-2-[[1-[5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]piperidine-2-carbonyl]-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1632.72 g/mol, XLogP of 1.12, 34 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[[4-carboxy-2-[[1-[1-[2-[[2-[[1-[4-carboxy-2-[[1-[5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]piperidine-2-carbonyl]-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 56664188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).