(2R)-8-[[(2R,5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-2-(hydroxymethyl)-4,7-dioxoundecanoyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxooctanoic acid

C49H72N14O15 — CID 167612087

IUPAC(2R)-8-[[(2R,5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-2-(hydroxymethyl)-4,7-dioxoundecanoyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxooctanoic acid
SMILESCC(=O)N(O)CCC[C@H](CC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@@H](N)CCCN(O)C(C)=O)C(=O)C[C@H](CO)C(=O)NCCCC(=O)CC[C@@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIInChI=1S/C49H72N14O15/c1-28(65)61(76)20-6-9-32(23-41(70)38(12-8-22-63(78)30(3)67)56-47(73)37(50)11-7-21-62(77)29(2)66)40(69)24-33(27-64)45(71)53-19-5-10-36(68)17-18-39(48(74)75)57-46(72)31-13-15-35(16-14-31)60(4)26-34-25-54-44-42(55-34)43(51)58-49(52)59-44/h13-16,25,32-33,37-39,64,76-78H,5-12,17-24,26-27,50H2,1-4H3,(H,53,71)(H,56,73)(H,57,72)(H,74,75)(H4,51,52,54,58,59)/t32-,33-,37+,38+,39-/m1/s1
InChIKeyCPYFSVRDLFSTQO-PNFIYKFMSA-N
MW1097.20 g/mol
LogP-0.34
Rot. Bonds35

About (2R)-8-[[(2R,5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-2-(hydroxymethyl)-4,7-dioxoundecanoyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxooctanoic acid

(2R)-8-[[(2R,5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-2-(hydroxymethyl)-4,7-dioxoundecanoyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxooctanoic acid (PubChem CID 167612087) has the molecular formula C49H72N14O15 and a molecular weight of 1097.20 g/mol. Its IUPAC name is (2R)-8-[[(2R,5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-2-(hydroxymethyl)-4,7-dioxoundecanoyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxooctanoic acid.

Molecular Properties

Compound Name(2R)-8-[[(2R,5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-2-(hydroxymethyl)-4,7-dioxoundecanoyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxooctanoic acid
PubChem CID167612087
Molecular FormulaC49H72N14O15
Molecular Weight1097.20 g/mol
Exact Mass1096.53
IUPAC Name(2R)-8-[[(2R,5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-2-(hydroxymethyl)-4,7-dioxoundecanoyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxooctanoic acid
SMILESCC(=O)N(O)CCC[C@H](CC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@@H](N)CCCN(O)C(C)=O)C(=O)C[C@H](CO)C(=O)NCCCC(=O)CC[C@@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIInChI=1S/C49H72N14O15/c1-28(65)61(76)20-6-9-32(23-41(70)38(12-8-22-63(78)30(3)67)56-47(73)37(50)11-7-21-62(77)29(2)66)40(69)24-33(27-64)45(71)53-19-5-10-36(68)17-18-39(48(74)75)57-46(72)31-13-15-35(16-14-31)60(4)26-34-25-54-44-42(55-34)43(51)58-49(52)59-44/h13-16,25,32-33,37-39,64,76-78H,5-12,17-24,26-27,50H2,1-4H3,(H,53,71)(H,56,73)(H,57,72)(H,74,75)(H4,51,52,54,58,59)/t32-,33-,37+,38+,39-/m1/s1
InChIKeyCPYFSVRDLFSTQO-PNFIYKFMSA-N
XLogP-0.34
TPSA450.52 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds35
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.20
LogP ≤ 5-0.34
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (2R)-8-[[(2R,5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-2-(hydroxymethyl)-4,7-dioxoundecanoyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxooctanoic acid with MolForge

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Related Compounds

(2R)-8-[[(2R,5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-2-(4-aminobutyl)-4,7-dioxoundecanoyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxooctanoic acid;(2S,5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-2-[[(7R)-7-carboxy-7-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-oxoheptyl]carbamoyl]-4,7-dioxoundecanoic acid;(2R)-8-[2-[2-[(5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-4,7-dioxoundecoxy]ethoxy]ethoxy]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxooctanoic acid
CID 167699412
(2R)-5-[2-[[(4S)-4-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 171343210
(2S)-2-amino-6-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]hexanoic acid
CID 10438247
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026477
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026478
(2S)-5-(butylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 165342272
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
2-[[5-(1-carboxytridecylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoyl]amino]tetradecanoic acid
CID 10677192
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(ethylamino)-5-oxopentanoic acid
CID 58019692
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid
CID 14058547
(4S)-5-(6-aminohexylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 10078147
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553

Frequently Asked Questions

What is the IUPAC name of (2R)-8-[[(2R,5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-2-(hydroxymethyl)-4,7-dioxoundecanoyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxooctanoic acid?
The IUPAC name of (2R)-8-[[(2R,5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-2-(hydroxymethyl)-4,7-dioxoundecanoyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxooctanoic acid (CID 167612087) is (2R)-8-[[(2R,5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-2-(hydroxymethyl)-4,7-dioxoundecanoyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxooctanoic acid.
What is the SMILES notation for (2R)-8-[[(2R,5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-2-(hydroxymethyl)-4,7-dioxoundecanoyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxooctanoic acid?
The canonical SMILES for (2R)-8-[[(2R,5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-2-(hydroxymethyl)-4,7-dioxoundecanoyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxooctanoic acid is CC(=O)N(O)CCC[C@H](CC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@@H](N)CCCN(O)C(C)=O)C(=O)C[C@H](CO)C(=O)NCCCC(=O)CC[C@@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O.
What is the InChIKey of (2R)-8-[[(2R,5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-2-(hydroxymethyl)-4,7-dioxoundecanoyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxooctanoic acid?
The InChIKey is CPYFSVRDLFSTQO-PNFIYKFMSA-N. The full InChI is InChI=1S/C49H72N14O15/c1-28(65)61(76)20-6-9-32(23-41(70)38(12-8-22-63(78)30(3)67)56-47(73)37(50)11-7-21-62(77)29(2)66)40(69)24-33(27-64)45(71)53-19-5-10-36(68)17-18-39(48(74)75)57-46(72)31-13-15-35(16-14-31)60(4)26-34-25-54-44-42(55-34)43(51)58-49(52)59-44/h13-16,25,32-33,37-39,64,76-78H,5-12,17-24,26-27,50H2,1-4H3,(H,53,71)(H,56,73)(H,57,72)(H,74,75)(H4,51,52,54,58,59)/t32-,33-,37+,38+,39-/m1/s1.
What are the key properties of (2R)-8-[[(2R,5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-2-(hydroxymethyl)-4,7-dioxoundecanoyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxooctanoic acid?
(2R)-8-[[(2R,5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-2-(hydroxymethyl)-4,7-dioxoundecanoyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxooctanoic acid has a molecular weight of 1097.20 g/mol, XLogP of -0.34, 35 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-8-[[(2R,5R,8S)-11-[acetyl(hydroxy)amino]-8-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-2-(hydroxymethyl)-4,7-dioxoundecanoyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxooctanoic acid is sourced from PubChem (CID 167612087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).