2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexanoic acid

C57H81N21O15S — CID 137159214

IUPAC2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexanoic acid
SMILESNC(N)=NCCCC(NC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)O
InChIInChI=1S/C57H81N21O15S/c58-54(59)63-19-3-6-38(70-42(79)17-16-41(53(92)93)72-48(86)33-10-14-34(15-11-33)66-26-36-27-67-47-46(68-36)51(89)75-56(62)74-47)49(87)71-39(7-4-20-64-55(60)61)50(88)73-40(52(90)91)5-1-2-18-65-57(94)69-35-12-8-32(9-13-35)25-37-28-77(30-44(82)83)22-21-76(29-43(80)81)23-24-78(37)31-45(84)85/h8-15,27,37-41,66H,1-7,16-26,28-31H2,(H,70,79)(H,71,87)(H,72,86)(H,73,88)(H,80,81)(H,82,83)(H,84,85)(H,90,91)(H,92,93)(H4,58,59,63)(H4,60,61,64)(H2,65,69,94)(H3,62,67,74,75,89)
InChIKeyKQOXFHDNEFGZAA-UHFFFAOYSA-N
MW1332.47 g/mol
LogP-3.24
Rot. Bonds37

About 2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexanoic acid

2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexanoic acid (PubChem CID 137159214) has the molecular formula C57H81N21O15S and a molecular weight of 1332.47 g/mol. Its IUPAC name is 2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexanoic acid
PubChem CID137159214
Molecular FormulaC57H81N21O15S
Molecular Weight1332.47 g/mol
Exact Mass1331.59
IUPAC Name2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexanoic acid
SMILESNC(N)=NCCCC(NC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)O
InChIInChI=1S/C57H81N21O15S/c58-54(59)63-19-3-6-38(70-42(79)17-16-41(53(92)93)72-48(86)33-10-14-34(15-11-33)66-26-36-27-67-47-46(68-36)51(89)75-56(62)74-47)49(87)71-39(7-4-20-64-55(60)61)50(88)73-40(52(90)91)5-1-2-18-65-57(94)69-35-12-8-32(9-13-35)25-37-28-77(30-44(82)83)22-21-76(29-43(80)81)23-24-78(37)31-45(84)85/h8-15,27,37-41,66H,1-7,16-26,28-31H2,(H,70,79)(H,71,87)(H,72,86)(H,73,88)(H,80,81)(H,82,83)(H,84,85)(H,90,91)(H,92,93)(H4,58,59,63)(H4,60,61,64)(H2,65,69,94)(H3,62,67,74,75,89)
InChIKeyKQOXFHDNEFGZAA-UHFFFAOYSA-N
XLogP-3.24
TPSA575.06 Ų
H-Bond Donors18
H-Bond Acceptors21
Rotatable Bonds37
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001332.47
LogP ≤ 5-3.24
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1021

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-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexanoic acid with MolForge

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Related Compounds

(2R)-2-[(3S)-3-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl]-9-[4-[[1,7-bis(carboxymethyl)-4-methyl-1,4,7-triazonan-2-yl]methyl]phenyl]-8-sulfanylidenenonanoic acid;carbon dioxide
CID 176531087
(2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 137146074
(2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 137248873
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[(2R)-1-[[(2R)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 136981015
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 136981028
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[(2S)-1-[[2-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 137248864
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[1-[[2-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 137248869
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-(propyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 136592680
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
CID 137205134
(3S)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[1-[[(2S)-3-carboxy-1-[[3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 163862010
(3S)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 138515776
2-[[2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[(4-fluorobenzoyl)amino]hexanoic acid
CID 135992931

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexanoic acid?
The IUPAC name of 2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexanoic acid (CID 137159214) is 2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexanoic acid?
The canonical SMILES for 2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexanoic acid is NC(N)=NCCCC(NC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexanoic acid?
The InChIKey is KQOXFHDNEFGZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H81N21O15S/c58-54(59)63-19-3-6-38(70-42(79)17-16-41(53(92)93)72-48(86)33-10-14-34(15-11-33)66-26-36-27-67-47-46(68-36)51(89)75-56(62)74-47)49(87)71-39(7-4-20-64-55(60)61)50(88)73-40(52(90)91)5-1-2-18-65-57(94)69-35-12-8-32(9-13-35)25-37-28-77(30-44(82)83)22-21-76(29-43(80)81)23-24-78(37)31-45(84)85/h8-15,27,37-41,66H,1-7,16-26,28-31H2,(H,70,79)(H,71,87)(H,72,86)(H,73,88)(H,80,81)(H,82,83)(H,84,85)(H,90,91)(H,92,93)(H4,58,59,63)(H4,60,61,64)(H2,65,69,94)(H3,62,67,74,75,89).
What are the key properties of 2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexanoic acid?
2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexanoic acid has a molecular weight of 1332.47 g/mol, XLogP of -3.24, 37 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexanoic acid is sourced from PubChem (CID 137159214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).