(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

C48H71N17O16 — CID 171343210

IUPAC(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
SMILESCC(=O)N(O)CCC[C@H](NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@@H](N)CCCN(O)C(C)=O)C(=O)N[C@@H](CCC(=O)NCCNC(=O)CC[C@@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C48H71N17O16/c1-26(66)63(79)21-5-8-32(49)43(72)56-33(9-6-22-64(80)27(2)67)44(73)57-34(10-7-23-65(81)28(3)68)45(74)59-36(47(77)78)16-18-38(70)53-20-19-52-37(69)17-15-35(46(75)76)58-42(71)29-11-13-31(14-12-29)62(4)25-30-24-54-41-39(55-30)40(50)60-48(51)61-41/h11-14,24,32-36,79-81H,5-10,15-23,25,49H2,1-4H3,(H,52,69)(H,53,70)(H,56,72)(H,57,73)(H,58,71)(H,59,74)(H,75,76)(H,77,78)(H4,50,51,54,60,61)/t32-,33-,34-,35+,36-/m0/s1
InChIKeyMKSJTOIGGRJAKW-XLIVJYPCSA-N
MW1142.20 g/mol
LogP-2.88
Rot. Bonds34

About (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

(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 (PubChem CID 171343210) has the molecular formula C48H71N17O16 and a molecular weight of 1142.20 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171343210
Molecular FormulaC48H71N17O16
Molecular Weight1142.20 g/mol
Exact Mass1141.53
IUPAC Name(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
SMILESCC(=O)N(O)CCC[C@H](NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@@H](N)CCCN(O)C(C)=O)C(=O)N[C@@H](CCC(=O)NCCNC(=O)CC[C@@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C48H71N17O16/c1-26(66)63(79)21-5-8-32(49)43(72)56-33(9-6-22-64(80)27(2)67)44(73)57-34(10-7-23-65(81)28(3)68)45(74)59-36(47(77)78)16-18-38(70)53-20-19-52-37(69)17-15-35(46(75)76)58-42(71)29-11-13-31(14-12-29)62(4)25-30-24-54-41-39(55-30)40(50)60-48(51)61-41/h11-14,24,32-36,79-81H,5-10,15-23,25,49H2,1-4H3,(H,52,69)(H,53,70)(H,56,72)(H,57,73)(H,58,71)(H,59,74)(H,75,76)(H,77,78)(H4,50,51,54,60,61)/t32-,33-,34-,35+,36-/m0/s1
InChIKeyMKSJTOIGGRJAKW-XLIVJYPCSA-N
XLogP-2.88
TPSA503.68 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds34
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.20
LogP ≤ 5-2.88
H-Bond Donors ≤ 514
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)-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 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-(hydroxymethyl)-4,7-dioxoundecanoyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxooctanoic acid
CID 167612087
(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)-5-(butylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 165342272
(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
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(ethylamino)-5-oxopentanoic acid
CID 58019692
(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
2-[[5-(1-carboxytridecylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoyl]amino]tetradecanoic acid
CID 10677192
(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
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 58886708
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]pentanoic acid
CID 167151025
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid
CID 14058547
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102388123

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N(O)CCC[C@H](NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@@H](N)CCCN(O)C(C)=O)C(=O)N[C@@H](CCC(=O)NCCNC(=O)CC[C@@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is MKSJTOIGGRJAKW-XLIVJYPCSA-N. The full InChI is InChI=1S/C48H71N17O16/c1-26(66)63(79)21-5-8-32(49)43(72)56-33(9-6-22-64(80)27(2)67)44(73)57-34(10-7-23-65(81)28(3)68)45(74)59-36(47(77)78)16-18-38(70)53-20-19-52-37(69)17-15-35(46(75)76)58-42(71)29-11-13-31(14-12-29)62(4)25-30-24-54-41-39(55-30)40(50)60-48(51)61-41/h11-14,24,32-36,79-81H,5-10,15-23,25,49H2,1-4H3,(H,52,69)(H,53,70)(H,56,72)(H,57,73)(H,58,71)(H,59,74)(H,75,76)(H,77,78)(H4,50,51,54,60,61)/t32-,33-,34-,35+,36-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1142.20 g/mol, XLogP of -2.88, 34 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171343210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).