(2R,7S)-2-[3-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-3-oxopropyl]-7-[[(4R,9S)-4,9-dicarboxy-9-(13-carboxytridecanoylamino)-6-oxononanoyl]amino]-4-oxooctanedioic acid;hydroxylamine;methane;(methyldisulfanyl)-[(methyldisulfanyl)methyldisulfanyl]methane;hydrofluoride

C47H87FN5O18PS6 — CID 162005743

IUPAC(2R,7S)-2-[3-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-3-oxopropyl]-7-[[(4R,9S)-4,9-dicarboxy-9-(13-carboxytridecanoylamino)-6-oxononanoyl]amino]-4-oxooctanedioic acid;hydroxylamine;methane;(methyldisulfanyl)-[(methyldisulfanyl)methyldisulfanyl]methane;hydrofluoride
SMILESC.CSSCSSCSSC.F.NO.O=C(O)CCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)NCCCC[C@H](NP)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C42H69N4O17P.C4H10S6.CH4.FH.H3NO/c47-29(25-27(38(54)55)16-22-34(49)43-24-12-11-13-33(46-64)42(62)63)19-21-32(41(60)61)45-36(51)23-17-28(39(56)57)26-30(48)18-20-31(40(58)59)44-35(50)14-9-7-5-3-1-2-4-6-8-10-15-37(52)53;1-5-7-3-9-10-4-8-6-2;;;1-2/h27-28,31-33,46H,1-26,64H2,(H,43,49)(H,44,50)(H,45,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);3-4H2,1-2H3;1H4;1H;2H,1H2/t27-,28-,31+,32+,33+;;;;/m1..../s1
InChIKeyYSUQNPPJQQKKPM-MFFHRJOUSA-N
MW1252.60 g/mol
LogP7.88
Rot. Bonds49

About (2R,7S)-2-[3-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-3-oxopropyl]-7-[[(4R,9S)-4,9-dicarboxy-9-(13-carboxytridecanoylamino)-6-oxononanoyl]amino]-4-oxooctanedioic acid;hydroxylamine;methane;(methyldisulfanyl)-[(methyldisulfanyl)methyldisulfanyl]methane;hydrofluoride

(2R,7S)-2-[3-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-3-oxopropyl]-7-[[(4R,9S)-4,9-dicarboxy-9-(13-carboxytridecanoylamino)-6-oxononanoyl]amino]-4-oxooctanedioic acid;hydroxylamine;methane;(methyldisulfanyl)-[(methyldisulfanyl)methyldisulfanyl]methane;hydrofluoride (PubChem CID 162005743) has the molecular formula C47H87FN5O18PS6 and a molecular weight of 1252.60 g/mol. Its IUPAC name is (2R,7S)-2-[3-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-3-oxopropyl]-7-[[(4R,9S)-4,9-dicarboxy-9-(13-carboxytridecanoylamino)-6-oxononanoyl]amino]-4-oxooctanedioic acid;hydroxylamine;methane;(methyldisulfanyl)-[(methyldisulfanyl)methyldisulfanyl]methane;hydrofluoride.

Molecular Properties

Compound Name(2R,7S)-2-[3-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-3-oxopropyl]-7-[[(4R,9S)-4,9-dicarboxy-9-(13-carboxytridecanoylamino)-6-oxononanoyl]amino]-4-oxooctanedioic acid;hydroxylamine;methane;(methyldisulfanyl)-[(methyldisulfanyl)methyldisulfanyl]methane;hydrofluoride
PubChem CID162005743
Molecular FormulaC47H87FN5O18PS6
Molecular Weight1252.60 g/mol
Exact Mass1251.41
IUPAC Name(2R,7S)-2-[3-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-3-oxopropyl]-7-[[(4R,9S)-4,9-dicarboxy-9-(13-carboxytridecanoylamino)-6-oxononanoyl]amino]-4-oxooctanedioic acid;hydroxylamine;methane;(methyldisulfanyl)-[(methyldisulfanyl)methyldisulfanyl]methane;hydrofluoride
SMILESC.CSSCSSCSSC.F.NO.O=C(O)CCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)NCCCC[C@H](NP)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C42H69N4O17P.C4H10S6.CH4.FH.H3NO/c47-29(25-27(38(54)55)16-22-34(49)43-24-12-11-13-33(46-64)42(62)63)19-21-32(41(60)61)45-36(51)23-17-28(39(56)57)26-30(48)18-20-31(40(58)59)44-35(50)14-9-7-5-3-1-2-4-6-8-10-15-37(52)53;1-5-7-3-9-10-4-8-6-2;;;1-2/h27-28,31-33,46H,1-26,64H2,(H,43,49)(H,44,50)(H,45,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);3-4H2,1-2H3;1H4;1H;2H,1H2/t27-,28-,31+,32+,33+;;;;/m1..../s1
InChIKeyYSUQNPPJQQKKPM-MFFHRJOUSA-N
XLogP7.88
TPSA403.52 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds49
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001252.60
LogP ≤ 57.88
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2R,7S)-2-[3-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-3-oxopropyl]-7-[[(4R,9S)-4,9-dicarboxy-9-(13-carboxytridecanoylamino)-6-oxononanoyl]amino]-4-oxooctanedioic acid;hydroxylamine;methane;(methyldisulfanyl)-[(methyldisulfanyl)methyldisulfanyl]methane;hydrofluoride with MolForge

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Related Compounds

(2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-carboxyhexyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid;tris((methyldisulfanyl)methane)
CID 161446209
(2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(15-carboxypentadecanoylamino)-4-oxooctanedioic acid;molecular hydrogen
CID 159728248
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946729
18-[[(1S)-1-carboxy-4-[[4-[[4-[[4-[[4-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946667
(19R,24R)-27-[[(5S)-5-carboxyhexyl]amino]-17,22,27-trioxoheptacosane-1,19,24-tricarboxylic acid;tris((methyldisulfanyl)methane)
CID 157217653
(2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxopentacosanedioic acid;tris((methyldisulfanyl)methane)
CID 159251298
18-[[5-carboxy-5-(phosphanylamino)pentyl]amino]-18-oxooctadecanoic acid;methanethiol;(methyldisulfanyl)methane
CID 143864291
(2R,7S)-2-[3-[[(5S)-6-[[(5R)-5-acetyl-7-oxooctyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid
CID 160685418
(2R,7S)-7-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4R,9S)-4,9-dicarboxy-9-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]-6-oxononanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[3-[[(1S,6R)-1,6-dicarboxy-9-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4,9-dioxononyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen
CID 159044178
18-[[(1S)-1-carboxy-4-oxo-4-[[6-oxo-5-(phosphanylamino)hexyl]amino]butyl]amino]-18-oxooctadecanoic acid;ethane;(methyldisulfanyl)methane;methylsulfanylmethane
CID 143864311
(2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 58038802
16-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118070991

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-2-[3-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-3-oxopropyl]-7-[[(4R,9S)-4,9-dicarboxy-9-(13-carboxytridecanoylamino)-6-oxononanoyl]amino]-4-oxooctanedioic acid;hydroxylamine;methane;(methyldisulfanyl)-[(methyldisulfanyl)methyldisulfanyl]methane;hydrofluoride?
The IUPAC name of (2R,7S)-2-[3-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-3-oxopropyl]-7-[[(4R,9S)-4,9-dicarboxy-9-(13-carboxytridecanoylamino)-6-oxononanoyl]amino]-4-oxooctanedioic acid;hydroxylamine;methane;(methyldisulfanyl)-[(methyldisulfanyl)methyldisulfanyl]methane;hydrofluoride (CID 162005743) is (2R,7S)-2-[3-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-3-oxopropyl]-7-[[(4R,9S)-4,9-dicarboxy-9-(13-carboxytridecanoylamino)-6-oxononanoyl]amino]-4-oxooctanedioic acid;hydroxylamine;methane;(methyldisulfanyl)-[(methyldisulfanyl)methyldisulfanyl]methane;hydrofluoride.
What is the SMILES notation for (2R,7S)-2-[3-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-3-oxopropyl]-7-[[(4R,9S)-4,9-dicarboxy-9-(13-carboxytridecanoylamino)-6-oxononanoyl]amino]-4-oxooctanedioic acid;hydroxylamine;methane;(methyldisulfanyl)-[(methyldisulfanyl)methyldisulfanyl]methane;hydrofluoride?
The canonical SMILES for (2R,7S)-2-[3-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-3-oxopropyl]-7-[[(4R,9S)-4,9-dicarboxy-9-(13-carboxytridecanoylamino)-6-oxononanoyl]amino]-4-oxooctanedioic acid;hydroxylamine;methane;(methyldisulfanyl)-[(methyldisulfanyl)methyldisulfanyl]methane;hydrofluoride is C.CSSCSSCSSC.F.NO.O=C(O)CCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)NCCCC[C@H](NP)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2R,7S)-2-[3-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-3-oxopropyl]-7-[[(4R,9S)-4,9-dicarboxy-9-(13-carboxytridecanoylamino)-6-oxononanoyl]amino]-4-oxooctanedioic acid;hydroxylamine;methane;(methyldisulfanyl)-[(methyldisulfanyl)methyldisulfanyl]methane;hydrofluoride?
The InChIKey is YSUQNPPJQQKKPM-MFFHRJOUSA-N. The full InChI is InChI=1S/C42H69N4O17P.C4H10S6.CH4.FH.H3NO/c47-29(25-27(38(54)55)16-22-34(49)43-24-12-11-13-33(46-64)42(62)63)19-21-32(41(60)61)45-36(51)23-17-28(39(56)57)26-30(48)18-20-31(40(58)59)44-35(50)14-9-7-5-3-1-2-4-6-8-10-15-37(52)53;1-5-7-3-9-10-4-8-6-2;;;1-2/h27-28,31-33,46H,1-26,64H2,(H,43,49)(H,44,50)(H,45,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);3-4H2,1-2H3;1H4;1H;2H,1H2/t27-,28-,31+,32+,33+;;;;/m1..../s1.
What are the key properties of (2R,7S)-2-[3-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-3-oxopropyl]-7-[[(4R,9S)-4,9-dicarboxy-9-(13-carboxytridecanoylamino)-6-oxononanoyl]amino]-4-oxooctanedioic acid;hydroxylamine;methane;(methyldisulfanyl)-[(methyldisulfanyl)methyldisulfanyl]methane;hydrofluoride?
(2R,7S)-2-[3-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-3-oxopropyl]-7-[[(4R,9S)-4,9-dicarboxy-9-(13-carboxytridecanoylamino)-6-oxononanoyl]amino]-4-oxooctanedioic acid;hydroxylamine;methane;(methyldisulfanyl)-[(methyldisulfanyl)methyldisulfanyl]methane;hydrofluoride has a molecular weight of 1252.60 g/mol, XLogP of 7.88, 49 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-2-[3-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-3-oxopropyl]-7-[[(4R,9S)-4,9-dicarboxy-9-(13-carboxytridecanoylamino)-6-oxononanoyl]amino]-4-oxooctanedioic acid;hydroxylamine;methane;(methyldisulfanyl)-[(methyldisulfanyl)methyldisulfanyl]methane;hydrofluoride is sourced from PubChem (CID 162005743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).