(2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid

C61H70N8O15S — CID 155454091

IUPAC(2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)NCCCCCCCC(=O)N[C@@H](CCc1ccccc1)CN[C@@H](Cc1ccccc1)C(=O)NCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)O)C(=O)O
InChIInChI=1S/C61H70N8O15S/c70-41-20-23-44-50(34-41)84-51-35-42(71)21-24-45(51)55(44)43-22-19-39(33-46(43)57(77)78)67-61(85)64-31-30-63-56(76)49(32-38-14-8-5-9-15-38)65-36-40(18-17-37-12-6-4-7-13-37)66-53(73)16-10-2-1-3-11-29-62-52(72)27-25-47(58(79)80)68-60(83)69-48(59(81)82)26-28-54(74)75/h4-9,12-15,19-24,33-35,40,47-49,65,70H,1-3,10-11,16-18,25-32,36H2,(H,62,72)(H,63,76)(H,66,73)(H,74,75)(H,77,78)(H,79,80)(H,81,82)(H2,64,67,85)(H2,68,69,83)/t40-,47-,48-,49-/m0/s1
InChIKeyNKZBXHKZXGRCEA-FBHMRMAQSA-N
MW1187.34 g/mol
LogP6.00
Rot. Bonds34

About (2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 155454091) has the molecular formula C61H70N8O15S and a molecular weight of 1187.34 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
PubChem CID155454091
Molecular FormulaC61H70N8O15S
Molecular Weight1187.34 g/mol
Exact Mass1186.47
IUPAC Name(2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)NCCCCCCCC(=O)N[C@@H](CCc1ccccc1)CN[C@@H](Cc1ccccc1)C(=O)NCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)O)C(=O)O
InChIInChI=1S/C61H70N8O15S/c70-41-20-23-44-50(34-41)84-51-35-42(71)21-24-45(51)55(44)43-22-19-39(33-46(43)57(77)78)67-61(85)64-31-30-63-56(76)49(32-38-14-8-5-9-15-38)65-36-40(18-17-37-12-6-4-7-13-37)66-53(73)16-10-2-1-3-11-29-62-52(72)27-25-47(58(79)80)68-60(83)69-48(59(81)82)26-28-54(74)75/h4-9,12-15,19-24,33-35,40,47-49,65,70H,1-3,10-11,16-18,25-32,36H2,(H,62,72)(H,63,76)(H,66,73)(H,74,75)(H,77,78)(H,79,80)(H,81,82)(H2,64,67,85)(H2,68,69,83)/t40-,47-,48-,49-/m0/s1
InChIKeyNKZBXHKZXGRCEA-FBHMRMAQSA-N
XLogP6.00
TPSA364.16 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001187.34
LogP ≤ 56.00
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

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CID 4293820
5-[[(5S)-5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 132582687
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutylcarbamothioylamino)benzoic acid
CID 88890510
5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 162778741
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexanoylamino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 175667456
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[5-[3-[7-methyl-5,8-dioxo-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-2-yl]propanoylamino]pentylcarbamothioylamino]benzoic acid
CID 25067869
5-[[8-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]methylamino]-8-oxooctyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 139334850
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[4-methyl-1-[[2-[[1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acid
CID 78110754
5-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58601900
5-[2-[[(4S)-4-carboxy-4-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]butanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 118501855
5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 90654996

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 155454091) is (2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)NCCCCCCCC(=O)N[C@@H](CCc1ccccc1)CN[C@@H](Cc1ccccc1)C(=O)NCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid?
The InChIKey is NKZBXHKZXGRCEA-FBHMRMAQSA-N. The full InChI is InChI=1S/C61H70N8O15S/c70-41-20-23-44-50(34-41)84-51-35-42(71)21-24-45(51)55(44)43-22-19-39(33-46(43)57(77)78)67-61(85)64-31-30-63-56(76)49(32-38-14-8-5-9-15-38)65-36-40(18-17-37-12-6-4-7-13-37)66-53(73)16-10-2-1-3-11-29-62-52(72)27-25-47(58(79)80)68-60(83)69-48(59(81)82)26-28-54(74)75/h4-9,12-15,19-24,33-35,40,47-49,65,70H,1-3,10-11,16-18,25-32,36H2,(H,62,72)(H,63,76)(H,66,73)(H,74,75)(H,77,78)(H,79,80)(H,81,82)(H2,64,67,85)(H2,68,69,83)/t40-,47-,48-,49-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 1187.34 g/mol, XLogP of 6.00, 34 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 155454091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).