2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoyl]amino]ethoxy]ethoxy]acetic acid

C75H95N19O16S — CID 166630558

IUPAC2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoyl]amino]ethoxy]ethoxy]acetic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)NCCOCCOCC(=O)O
InChIInChI=1S/C75H95N19O16S/c76-54(36-43-11-2-1-3-12-43)64(100)94-59(37-44-19-20-45-13-4-5-14-46(45)35-44)66(102)88-41-62(97)90-56(16-8-28-84-71(77)78)67(103)92-58(18-10-30-86-73(81)82)69(105)93-57(17-9-29-85-72(79)80)68(104)91-55(65(101)83-31-32-107-33-34-108-42-63(98)99)15-6-7-27-87-74(111)89-47-21-24-51-50(38-47)70(106)110-75(51)52-25-22-48(95)39-60(52)109-61-40-49(96)23-26-53(61)75/h1-5,11-14,19-26,35,38-40,54-59,95-96H,6-10,15-18,27-34,36-37,41-42,76H2,(H,83,101)(H,88,102)(H,90,97)(H,91,104)(H,92,103)(H,93,105)(H,94,100)(H,98,99)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)(H2,87,89,111)/t54-,55-,56-,57-,58-,59-/m0/s1
InChIKeyJQMBFAHKTOKQFX-VKVONCCDSA-N
MW1550.77 g/mol
LogP0.65
Rot. Bonds43

About 2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoyl]amino]ethoxy]ethoxy]acetic acid

2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoyl]amino]ethoxy]ethoxy]acetic acid (PubChem CID 166630558) has the molecular formula C75H95N19O16S and a molecular weight of 1550.77 g/mol. Its IUPAC name is 2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoyl]amino]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoyl]amino]ethoxy]ethoxy]acetic acid
PubChem CID166630558
Molecular FormulaC75H95N19O16S
Molecular Weight1550.77 g/mol
Exact Mass1549.69
IUPAC Name2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoyl]amino]ethoxy]ethoxy]acetic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)NCCOCCOCC(=O)O
InChIInChI=1S/C75H95N19O16S/c76-54(36-43-11-2-1-3-12-43)64(100)94-59(37-44-19-20-45-13-4-5-14-46(45)35-44)66(102)88-41-62(97)90-56(16-8-28-84-71(77)78)67(103)92-58(18-10-30-86-73(81)82)69(105)93-57(17-9-29-85-72(79)80)68(104)91-55(65(101)83-31-32-107-33-34-108-42-63(98)99)15-6-7-27-87-74(111)89-47-21-24-51-50(38-47)70(106)110-75(51)52-25-22-48(95)39-60(52)109-61-40-49(96)23-26-53(61)75/h1-5,11-14,19-26,35,38-40,54-59,95-96H,6-10,15-18,27-34,36-37,41-42,76H2,(H,83,101)(H,88,102)(H,90,97)(H,91,104)(H,92,103)(H,93,105)(H,94,100)(H,98,99)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)(H2,87,89,111)/t54-,55-,56-,57-,58-,59-/m0/s1
InChIKeyJQMBFAHKTOKQFX-VKVONCCDSA-N
XLogP0.65
TPSA571.23 Ų
H-Bond Donors22
H-Bond Acceptors20
Rotatable Bonds43
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001550.77
LogP ≤ 50.65
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1020

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoyl]amino]ethoxy]ethoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoyl]amino]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoyl]amino]ethoxy]ethoxy]acetic acid (CID 166630558) is 2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoyl]amino]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoyl]amino]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoyl]amino]ethoxy]ethoxy]acetic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)NCCOCCOCC(=O)O.
What is the InChIKey of 2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoyl]amino]ethoxy]ethoxy]acetic acid?
The InChIKey is JQMBFAHKTOKQFX-VKVONCCDSA-N. The full InChI is InChI=1S/C75H95N19O16S/c76-54(36-43-11-2-1-3-12-43)64(100)94-59(37-44-19-20-45-13-4-5-14-46(45)35-44)66(102)88-41-62(97)90-56(16-8-28-84-71(77)78)67(103)92-58(18-10-30-86-73(81)82)69(105)93-57(17-9-29-85-72(79)80)68(104)91-55(65(101)83-31-32-107-33-34-108-42-63(98)99)15-6-7-27-87-74(111)89-47-21-24-51-50(38-47)70(106)110-75(51)52-25-22-48(95)39-60(52)109-61-40-49(96)23-26-53(61)75/h1-5,11-14,19-26,35,38-40,54-59,95-96H,6-10,15-18,27-34,36-37,41-42,76H2,(H,83,101)(H,88,102)(H,90,97)(H,91,104)(H,92,103)(H,93,105)(H,94,100)(H,98,99)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)(H2,87,89,111)/t54-,55-,56-,57-,58-,59-/m0/s1.
What are the key properties of 2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoyl]amino]ethoxy]ethoxy]acetic acid?
2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoyl]amino]ethoxy]ethoxy]acetic acid has a molecular weight of 1550.77 g/mol, XLogP of 0.65, 43 rotatable bonds, 22 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoyl]amino]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 166630558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).