(2S)-7-amino-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-7-iminoheptanoic acid;(2S)-4-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]butanoic acid;(2S)-6-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]hexanoic acid

C43H79N11O9S6 — CID 161210918

IUPAC(2S)-7-amino-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-7-iminoheptanoic acid;(2S)-4-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]butanoic acid;(2S)-6-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]hexanoic acid
SMILESNC(N)=NCCCC[C@H](NC(=O)CCCC[C@@H]1CCSS1)C(=O)O.NC(N)=NCC[C@H](NC(=O)CCCC[C@@H]1CCSS1)C(=O)O.[H]/N=C(\N)CCCC[C@H](NC(=O)CCCC[C@@H]1CCSS1)C(=O)O
InChIInChI=1S/C15H28N4O3S2.C15H27N3O3S2.C13H24N4O3S2/c16-15(17)18-9-4-3-6-12(14(21)22)19-13(20)7-2-1-5-11-8-10-23-24-11;16-13(17)7-3-2-6-12(15(20)21)18-14(19)8-4-1-5-11-9-10-22-23-11;14-13(15)16-7-5-10(12(19)20)17-11(18)4-2-1-3-9-6-8-21-22-9/h11-12H,1-10H2,(H,19,20)(H,21,22)(H4,16,17,18);11-12H,1-10H2,(H3,16,17)(H,18,19)(H,20,21);9-10H,1-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t2*11-,12+;9-,10+/m111/s1
InChIKeyUWFJDAKAKPEXPN-XAVOCZMBSA-N
MW1086.57 g/mol
LogP5.41
Rot. Bonds34

About (2S)-7-amino-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-7-iminoheptanoic acid;(2S)-4-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]butanoic acid;(2S)-6-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]hexanoic acid

(2S)-7-amino-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-7-iminoheptanoic acid;(2S)-4-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]butanoic acid;(2S)-6-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]hexanoic acid (PubChem CID 161210918) has the molecular formula C43H79N11O9S6 and a molecular weight of 1086.57 g/mol. Its IUPAC name is (2S)-7-amino-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-7-iminoheptanoic acid;(2S)-4-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]butanoic acid;(2S)-6-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-7-amino-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-7-iminoheptanoic acid;(2S)-4-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]butanoic acid;(2S)-6-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]hexanoic acid
PubChem CID161210918
Molecular FormulaC43H79N11O9S6
Molecular Weight1086.57 g/mol
Exact Mass1085.44
IUPAC Name(2S)-7-amino-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-7-iminoheptanoic acid;(2S)-4-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]butanoic acid;(2S)-6-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]hexanoic acid
SMILESNC(N)=NCCCC[C@H](NC(=O)CCCC[C@@H]1CCSS1)C(=O)O.NC(N)=NCC[C@H](NC(=O)CCCC[C@@H]1CCSS1)C(=O)O.[H]/N=C(\N)CCCC[C@H](NC(=O)CCCC[C@@H]1CCSS1)C(=O)O
InChIInChI=1S/C15H28N4O3S2.C15H27N3O3S2.C13H24N4O3S2/c16-15(17)18-9-4-3-6-12(14(21)22)19-13(20)7-2-1-5-11-8-10-23-24-11;16-13(17)7-3-2-6-12(15(20)21)18-14(19)8-4-1-5-11-9-10-22-23-11;14-13(15)16-7-5-10(12(19)20)17-11(18)4-2-1-3-9-6-8-21-22-9/h11-12H,1-10H2,(H,19,20)(H,21,22)(H4,16,17,18);11-12H,1-10H2,(H3,16,17)(H,18,19)(H,20,21);9-10H,1-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t2*11-,12+;9-,10+/m111/s1
InChIKeyUWFJDAKAKPEXPN-XAVOCZMBSA-N
XLogP5.41
TPSA377.87 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001086.57
LogP ≤ 55.41
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-7-amino-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-7-iminoheptanoic acid;(2S)-4-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]butanoic acid;(2S)-6-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]hexanoic acid with MolForge

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Related Compounds

(2S)-5-[[amino(nitramido)methylidene]amino]-2-[5-(dithiolan-3-yl)pentanoylamino]pentanoic acid
CID 18346210
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-phenylpropanoyl]amino]pentanamide
CID 11598661
(2R)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid
CID 101071287
2-(2-aminoethyl)guanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid
CID 175206792
2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid
CID 130277525
5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid
CID 123566302
8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid
CID 118550139
(2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid
CID 171116627
6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid
CID 123793727
2-[5-(dithiolan-3-yl)pentanoylamino]-3-methoxy-3-oxopropane-1-thiolate;iridium
CID 156715170
(2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid
CID 10407104
(2S)-5-(diaminomethylideneamino)-2-[5-(diaminomethylideneamino)pentanoylamino]pentanamide
CID 58616882

Frequently Asked Questions

What is the IUPAC name of (2S)-7-amino-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-7-iminoheptanoic acid;(2S)-4-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]butanoic acid;(2S)-6-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]hexanoic acid?
The IUPAC name of (2S)-7-amino-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-7-iminoheptanoic acid;(2S)-4-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]butanoic acid;(2S)-6-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]hexanoic acid (CID 161210918) is (2S)-7-amino-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-7-iminoheptanoic acid;(2S)-4-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]butanoic acid;(2S)-6-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-7-amino-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-7-iminoheptanoic acid;(2S)-4-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]butanoic acid;(2S)-6-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]hexanoic acid?
The canonical SMILES for (2S)-7-amino-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-7-iminoheptanoic acid;(2S)-4-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]butanoic acid;(2S)-6-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]hexanoic acid is NC(N)=NCCCC[C@H](NC(=O)CCCC[C@@H]1CCSS1)C(=O)O.NC(N)=NCC[C@H](NC(=O)CCCC[C@@H]1CCSS1)C(=O)O.[H]/N=C(\N)CCCC[C@H](NC(=O)CCCC[C@@H]1CCSS1)C(=O)O.
What is the InChIKey of (2S)-7-amino-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-7-iminoheptanoic acid;(2S)-4-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]butanoic acid;(2S)-6-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]hexanoic acid?
The InChIKey is UWFJDAKAKPEXPN-XAVOCZMBSA-N. The full InChI is InChI=1S/C15H28N4O3S2.C15H27N3O3S2.C13H24N4O3S2/c16-15(17)18-9-4-3-6-12(14(21)22)19-13(20)7-2-1-5-11-8-10-23-24-11;16-13(17)7-3-2-6-12(15(20)21)18-14(19)8-4-1-5-11-9-10-22-23-11;14-13(15)16-7-5-10(12(19)20)17-11(18)4-2-1-3-9-6-8-21-22-9/h11-12H,1-10H2,(H,19,20)(H,21,22)(H4,16,17,18);11-12H,1-10H2,(H3,16,17)(H,18,19)(H,20,21);9-10H,1-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t2*11-,12+;9-,10+/m111/s1.
What are the key properties of (2S)-7-amino-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-7-iminoheptanoic acid;(2S)-4-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]butanoic acid;(2S)-6-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]hexanoic acid?
(2S)-7-amino-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-7-iminoheptanoic acid;(2S)-4-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]butanoic acid;(2S)-6-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]hexanoic acid has a molecular weight of 1086.57 g/mol, XLogP of 5.41, 34 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-amino-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-7-iminoheptanoic acid;(2S)-4-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]butanoic acid;(2S)-6-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]hexanoic acid is sourced from PubChem (CID 161210918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).