[3-[[(2R)-2-amino-3-(4-carbamimidoylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

C20H32N10O7S2 — CID 135213582

IUPAC[3-[[(2R)-2-amino-3-(4-carbamimidoylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILES[H]/N=C(\N)N1CCN(C(=O)[C@@H](N)CSCc2nn(C)c3c2C2CN(C(=O)N2OS(=O)(=O)O)C3C(=O)N(C)C)CC1
InChIInChI=1S/C20H32N10O7S2/c1-25(2)18(32)16-15-14(13-8-29(16)20(33)30(13)37-39(34,35)36)12(24-26(15)3)10-38-9-11(21)17(31)27-4-6-28(7-5-27)19(22)23/h11,13,16H,4-10,21H2,1-3H3,(H3,22,23)(H,34,35,36)/t11-,13?,16?/m0/s1
InChIKeyVGCSWYZRLQHAAU-XOMBGVMMSA-N
MW588.67 g/mol
LogP-2.33
Rot. Bonds8

About [3-[[(2R)-2-amino-3-(4-carbamimidoylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

[3-[[(2R)-2-amino-3-(4-carbamimidoylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (PubChem CID 135213582) has the molecular formula C20H32N10O7S2 and a molecular weight of 588.67 g/mol. Its IUPAC name is [3-[[(2R)-2-amino-3-(4-carbamimidoylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.

Molecular Properties

Compound Name[3-[[(2R)-2-amino-3-(4-carbamimidoylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
PubChem CID135213582
Molecular FormulaC20H32N10O7S2
Molecular Weight588.67 g/mol
Exact Mass588.19
IUPAC Name[3-[[(2R)-2-amino-3-(4-carbamimidoylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILES[H]/N=C(\N)N1CCN(C(=O)[C@@H](N)CSCc2nn(C)c3c2C2CN(C(=O)N2OS(=O)(=O)O)C3C(=O)N(C)C)CC1
InChIInChI=1S/C20H32N10O7S2/c1-25(2)18(32)16-15-14(13-8-29(16)20(33)30(13)37-39(34,35)36)12(24-26(15)3)10-38-9-11(21)17(31)27-4-6-28(7-5-27)19(22)23/h11,13,16H,4-10,21H2,1-3H3,(H3,22,23)(H,34,35,36)/t11-,13?,16?/m0/s1
InChIKeyVGCSWYZRLQHAAU-XOMBGVMMSA-N
XLogP-2.33
TPSA224.72 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.67
LogP ≤ 5-2.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[3-[(1-carbamimidoylazetidin-3-yl)oxymethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135213661
[3-[[4-(aminomethyl)triazol-1-yl]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135213714
[7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(pyridin-3-ylmethylcarbamoyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135213845
[7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-1-ium-3-yl)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate
CID 135213719
[(1R,7S)-5-[(diaminomethylideneamino)methyl]-7-(dimethylcarbamoyl)-9-oxo-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-10-yl] hydrogen sulfate
CID 162464758
[(2S,5R)-2-(8-carbamimidoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 126739230
[(1R,7S)-7-[(Z)-N'-hydroxy-N,N-dimethylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135376818
[(4S)-4-(8-carbamimidoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate
CID 126760525
10-hydroxysulfanyloxy-7-N,7-N,5-trimethyl-9-oxo-3-N-pyridin-3-yl-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide
CID 142400181
[(2R,5S)-2-[(1-carbamimidoylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724786
[(1S,7R)-7-(aminomethyl)-4-(2-amino-2-oxoethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate
CID 140548225
[(2R,5S)-2-(2-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90073880

Frequently Asked Questions

What is the IUPAC name of [3-[[(2R)-2-amino-3-(4-carbamimidoylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The IUPAC name of [3-[[(2R)-2-amino-3-(4-carbamimidoylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 135213582) is [3-[[(2R)-2-amino-3-(4-carbamimidoylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.
What is the SMILES notation for [3-[[(2R)-2-amino-3-(4-carbamimidoylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The canonical SMILES for [3-[[(2R)-2-amino-3-(4-carbamimidoylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is [H]/N=C(\N)N1CCN(C(=O)[C@@H](N)CSCc2nn(C)c3c2C2CN(C(=O)N2OS(=O)(=O)O)C3C(=O)N(C)C)CC1.
What is the InChIKey of [3-[[(2R)-2-amino-3-(4-carbamimidoylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The InChIKey is VGCSWYZRLQHAAU-XOMBGVMMSA-N. The full InChI is InChI=1S/C20H32N10O7S2/c1-25(2)18(32)16-15-14(13-8-29(16)20(33)30(13)37-39(34,35)36)12(24-26(15)3)10-38-9-11(21)17(31)27-4-6-28(7-5-27)19(22)23/h11,13,16H,4-10,21H2,1-3H3,(H3,22,23)(H,34,35,36)/t11-,13?,16?/m0/s1.
What are the key properties of [3-[[(2R)-2-amino-3-(4-carbamimidoylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
[3-[[(2R)-2-amino-3-(4-carbamimidoylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate has a molecular weight of 588.67 g/mol, XLogP of -2.33, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2R)-2-amino-3-(4-carbamimidoylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is sourced from PubChem (CID 135213582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).