4-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-2-[9-[3-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]butanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid;manganese;methane;hydrate

C35H63MnN9O11S5 — CID 160864937

IUPAC4-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-2-[9-[3-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]butanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid;manganese;methane;hydrate
SMILESC.CN1CCN(C(CCNC(=S)SCC[C@H](N)C(=O)O)C(=O)O)Cc2cccc(n2)CN(C(CCNC(=S)SCC[C@H](N)C(=O)O)C(=O)O)CC1.N[C@@H](CCS)C(=O)O.O.[Mn]
InChIInChI=1S/C30H48N8O8S4.C4H9NO2S.CH4.Mn.H2O/c1-36-11-13-37(23(27(43)44)5-9-33-29(47)49-15-7-21(31)25(39)40)17-19-3-2-4-20(35-19)18-38(14-12-36)24(28(45)46)6-10-34-30(48)50-16-8-22(32)26(41)42;5-3(1-2-8)4(6)7;;;/h2-4,21-24H,5-18,31-32H2,1H3,(H,33,47)(H,34,48)(H,39,40)(H,41,42)(H,43,44)(H,45,46);3,8H,1-2,5H2,(H,6,7);1H4;;1H2/t21-,22-,23?,24?;3-;;;/m00.../s1
InChIKeyYHUJSHSZEZSYMW-WCMTWQOLSA-N
MW1001.21 g/mol
LogP-0.34
Rot. Bonds21

About 4-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-2-[9-[3-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]butanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid;manganese;methane;hydrate

4-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-2-[9-[3-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]butanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid;manganese;methane;hydrate (PubChem CID 160864937) has the molecular formula C35H63MnN9O11S5 and a molecular weight of 1001.21 g/mol. Its IUPAC name is 4-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-2-[9-[3-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]butanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid;manganese;methane;hydrate.

Molecular Properties

Compound Name4-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-2-[9-[3-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]butanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid;manganese;methane;hydrate
PubChem CID160864937
Molecular FormulaC35H63MnN9O11S5
Molecular Weight1001.21 g/mol
Exact Mass1000.26
IUPAC Name4-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-2-[9-[3-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]butanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid;manganese;methane;hydrate
SMILESC.CN1CCN(C(CCNC(=S)SCC[C@H](N)C(=O)O)C(=O)O)Cc2cccc(n2)CN(C(CCNC(=S)SCC[C@H](N)C(=O)O)C(=O)O)CC1.N[C@@H](CCS)C(=O)O.O.[Mn]
InChIInChI=1S/C30H48N8O8S4.C4H9NO2S.CH4.Mn.H2O/c1-36-11-13-37(23(27(43)44)5-9-33-29(47)49-15-7-21(31)25(39)40)17-19-3-2-4-20(35-19)18-38(14-12-36)24(28(45)46)6-10-34-30(48)50-16-8-22(32)26(41)42;5-3(1-2-8)4(6)7;;;/h2-4,21-24H,5-18,31-32H2,1H3,(H,33,47)(H,34,48)(H,39,40)(H,41,42)(H,43,44)(H,45,46);3,8H,1-2,5H2,(H,6,7);1H4;;1H2/t21-,22-,23?,24?;3-;;;/m00.../s1
InChIKeyYHUJSHSZEZSYMW-WCMTWQOLSA-N
XLogP-0.34
TPSA342.73 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.21
LogP ≤ 5-0.34
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-2-[9-[3-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]butanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid;manganese;methane;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-2-[9-[3-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]butanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid;manganese;methane;hydrate?
The IUPAC name of 4-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-2-[9-[3-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]butanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid;manganese;methane;hydrate (CID 160864937) is 4-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-2-[9-[3-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]butanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid;manganese;methane;hydrate.
What is the SMILES notation for 4-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-2-[9-[3-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]butanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid;manganese;methane;hydrate?
The canonical SMILES for 4-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-2-[9-[3-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]butanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid;manganese;methane;hydrate is C.CN1CCN(C(CCNC(=S)SCC[C@H](N)C(=O)O)C(=O)O)Cc2cccc(n2)CN(C(CCNC(=S)SCC[C@H](N)C(=O)O)C(=O)O)CC1.N[C@@H](CCS)C(=O)O.O.[Mn].
What is the InChIKey of 4-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-2-[9-[3-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]butanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid;manganese;methane;hydrate?
The InChIKey is YHUJSHSZEZSYMW-WCMTWQOLSA-N. The full InChI is InChI=1S/C30H48N8O8S4.C4H9NO2S.CH4.Mn.H2O/c1-36-11-13-37(23(27(43)44)5-9-33-29(47)49-15-7-21(31)25(39)40)17-19-3-2-4-20(35-19)18-38(14-12-36)24(28(45)46)6-10-34-30(48)50-16-8-22(32)26(41)42;5-3(1-2-8)4(6)7;;;/h2-4,21-24H,5-18,31-32H2,1H3,(H,33,47)(H,34,48)(H,39,40)(H,41,42)(H,43,44)(H,45,46);3,8H,1-2,5H2,(H,6,7);1H4;;1H2/t21-,22-,23?,24?;3-;;;/m00.../s1.
What are the key properties of 4-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-2-[9-[3-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]butanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid;manganese;methane;hydrate?
4-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-2-[9-[3-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]butanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid;manganese;methane;hydrate has a molecular weight of 1001.21 g/mol, XLogP of -0.34, 21 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-2-[9-[3-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]butanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid;manganese;methane;hydrate is sourced from PubChem (CID 160864937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).